Publications
* Corresponding Author.
2024
99. [07-30-2024] Safdar Nazir, Sicon Jiang, and Kesong Yang*,
First-Principles Study of Strain Effects on the Perpendicular Magnetic Anisotropy of Fe/MgO Heterostructures, Inorganics, 12, 211, (2024).
DOI:10.3390/inorganics12080211
98. [04-26-2024] Yuling Li, Yaqin Wang, YuXi Huang, Xiaohua Liu, Le Yuan and Kesong Yang*,
First Principles Study of Dominant Surface Terminations on BaSnO3 (001) Surface: Implications for Precise Control of Semiconductor Thin Films, ACS Applied Nano Materials, 10, 11995-12002, (2024).
DOI:10.1021/acsanm.4c01591
97. [03-18-2024] Xiaoche Wang and Kesong Yang*, Engineering Mn3Ga/GaAs Interfaces: A First-Principles Study on Energetic Stability and Magnetic Anisotropy, J. Phys. D: Appl. Phys, 57, 255006, (2024).
DOI:10.1088/1361-6463/ad36cf
96. [03-06-2024] Mahalakshmi Ramar, Sivalingam Muthu Mariappan, S. Gunasekaran, M. Navaneethan, Ayush Singhal, Kesong Yang*, K. Janani Archana, Susmitha Balagopalan, N. Ambikeswari, Mohd. Shkir, and Balasubramanian Karthikeyan, Tuning Electron-Phonon Coupling in Se Doped Fe2O3 for Efficient Photocatalysis: Experimental and First-Principle Calculations, ACS Applied Nano Materials, 7, 6935-6945, (2024).
DOI:10.1021/acsanm.3c06012
2023
95. [08-15-2023] Amogh Vig, Ethan Doan, and Kesong Yang*, First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters, Nanomaterials, 13, 2356, (2023).
DOI:10.3390/nano13162356
94. [07-02-2023] Sicong Jiang and Kesong Yang*, High-throughput Design of Perpendicular Magnetic Anisotropy at Quaternary Heusler and MgO Interfaces, npj Computational Materials, 9, 123, (2023).
DOI:10.1038/s41524-023-01079-4
93. [03-07-2023] Yaqin Wang, Zhengtao Zhang, Yitong Wang, Ethan Doan, Le Yuan, Wu Tang, and Kesong Yang*, First-Principles Investigation of Structural, Electronic, and Energetic Properties of BaSnO3 (001) Surfaces, Vacuum, 212, 111977, (2023)
DOI:10.1016/j.vacuum.2023.111977
92. [02-17-2023] Kesong Yang*, Yuheng Li, and Jingning Zhang, High-throughput Screening of Hybrid Quaternary Halide Perovskites for Optoelectronics,
J. Mater. Chem. A, 11, 6465-6473, (2023)
DOI:10.1039/D2TA09956J
91. [08-27-2022] Sheron Tavares, Kesong Yang, and Marc Meyers, Heusler Alloys: Past, Properties, Search for New Alloys, and Prospects, Progress in Materials Science, 132, 101017, (2023).
DOI:10.1016/j.pmatsci.2022.101017
2022
90. [12-12-2022] Liyuan Wu, Chao Dong, Changcheng Chen, Lina Zhao, Pengfei Lu, and Kesong Yang*, Interface Engineering at Sc2C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights, J. Phys. Chem. Lett., 13, 11801-11810, (2022).
DOI:10.1021/acs.jpclett.2c03478
89. [08-26-2022] Yulin Gan, Yu Zhang, Sicong Jiang, Hongrui Zhang, Xiangxiang Guan, Lei Yan, Feng-xia Hu, Richeng Yu, Jirong Sun, Hong Ding, Kesong Yang*, Yunzhong Chen*, and Baogen Shen, Fractional-Unit-Cell-Doped Spinel/Perovskite Oxide Interfaces with Switchable Carrier Conduction, Appl. Phys. Lett., 121, 111601, (2022).
DOI:10.1063/5.0109188
88. [08-16-2022] Shijie Feng, Victoria Petrova, Adam Corrao, Kesong Yang, Peter G. Khalifah, Ping Liu, Morphological Control of Nanoporous Copper Formed from Conversion Reaction Synthesis, J. Phys. Chem. C, 126, 14878-14885, (2022).
DOI:10.1021/acs.jpcc.2c03544
87. [08-10-2022] Yusheng Lei, Yuheng Li, Chengchangfeng Lu, Qizhang Yan, Yilei Wu, Finn Babbe, Huaxin Gong, Song Zhang, Jiayun Zhou, Ruotao Wang, Ruiqi Zhang, Yimu Chen, Hsinhan Tsai, Yue Gu, Hongjie Hu, Yu-Hwa Lo, Wanyi Nie, Taeyoon Lee, Jian Luo, Kesong Yang, Kyung-In Jang, and Sheng Xu*, Perovskite superlattices with efficient carrier dynamics, Nature, 608, 317-323, (2022).
DOI:10.1038/s41586-022-04961-1
86. [03-03-2022] Safdar Nazir and Kesong Yang*, Elucidate Interfacial Disorder Effects on the Perpendicular Magnetic Anisotropy at Fe/MgO Heterostructure from First-Principles Calculations, J. Phys. Condens. Matter , 34, 214009, (2022).
DOI:10.1088/1361-648X/ac5a92
Emerging Leaders 2021
85. [02-02-2022] Sicong Jiang, Safdar Nazir, and Kesong Yang*, High-throughput Design of Interfacial Perpendicular Magnetic Anisotropy at Heusler/MgO Heterostructures, ACS Appl. Mater. Interfaces, 14, 9734-9743, (2022).
DOI:10.1021/acsami.1c20945
84. [01-19-2022] Chen Ye, Xiangnan Xie, Wenxing Lv, Ke Huang, Allen Jian Yang, Sicong Jiang, Xue Liu, Dapeng Zhu, Xuepeng Qiu, Mingyu Tong, Tong Zhou, Chuang-Han Hsu, Guoqing Chang, Hsin Lin, Peisen Li, Kesong Yang, Zhenyu Wang, Tian Jiang, and Xiao Renshaw Wang, Nonreciprocal transport in a bilayer of MnBi2Te4 and Pt, Nano Lett., 22, 1366-1373, (2022).
DOI:10.1021/acs.nanolett.1c04756
2021
83. [12-28-2020] Yuan Zeng, Paul Hyunggyu Joo, Kesong Yang, and Andrea R. Tao, Computation-Motivated Design of Ternary Plasmonic Copper Chalcogenide Nanocrystals, Chem. Mater., 33, 117-125, (2021).
DOI:10.1021/acs.chemmater.0c02951
82. [01-19-2021] Sicong Jiang and Kesong Yang*, Review of High-throughput Computational Design of Heusler Alloys, J. Alloys Compd, 867, 158854, (2021).
DOI:10.1016/j.jallcom.2021.158854
81. [11-06-2020] Joseph Wong and Kesong Yang*, Two-Dimensional Hybrid Halide Perovskites: Synthesis, Properties, and Applications, Solar RRL., 5, 2000395, (2021).
DOI:10.1002/solr.202000395
2020
80. [09-15-2020] Yaqin Wang, Zhengtao Zhang, Jianli Cheng, Qinyong Zhang, Wu Tang and Kesong Yang*, Creating Two-Dimensional Hole Gas in Polar/Polar LaAlO3/KTaO3 Perovskite Heterostructure, J. Mater. Chem. C, 8, 14230-14237, (2020).
DOI:10.1039/D0TC03439H
79. [08-26-2020] Kesong Yang*, Ying Dai and Baibiao Huang, Review of First-principles Studies of TiO2: Nanocluster, Bulk, and Material Interface, Catalysts., 10, 972, (2020).
DOI:10.3390/catal10090972
78. [08-24-2020] Junfeng Ding, Jianli Cheng, Fatih Dogan, Yang Li, Weinan Lin, Yingbang Yao, Aurelien Manchon, Kesong Yang*, and Tom Wu*, Two-Dimensional Electron Gas at Spinel/Perovskite Interface: Interplay between Polar Catastrophe and Interfacial Defects, ACS Appl. Mater. Interfaces., 12, 42982-42991, (2020).
DOI:10.1021/acsami.0c13337
77. [07-29-2020] Yusheng Lei, Yimu Chen, Ruiqi Zhang, Yuheng Li, Qizhang Yan, Seunghyun Lee, Yugang Yu, Hsinhan Tsai, Woojin Choi, Kaiping Wang, Yanqi Luo, Yue Gu, Xinran Zheng, Chunfeng Wang, Chonghe Wang, Hongjie Hu, Yang Li, Baiyan Qi, Muyang Lin, Zhuorui Zhang, Shadi A. Dayeh, Matt Pharr, David P. Fenning, Yu-Hwa Lo, Jian Luo, Kesong Yang, Jinkyoung Yoo, Wanyi Nie and Sheng Xu*, A Fabrication Process for Flexible Single-Crystal Perovskite Devices, Nature, 583, 790-795, (2020).
DOI:10.1038/s41586-020-2526-z
76. [07-16-2020] Yuheng Li and Kesong Yang*, High-throughput Computational Design of Halide Perovskites and Beyond for Optoelectronics, WIREs Comput. Mol. Sci., 11, e1500, (2021).
DOI:10.1002/wcms.1500
75. [03-26-2020] Xiaofei Hu, Paul H. Joo, Yiwen Zhang, Edward Matios, Chuanlong Wang, Kesong Yang* and Weiyang Li*, Designing An All-Solid-State Sodium-Carbon Dioxide Battery Enabled by Nitrogen-Doped Nanocarbon, Nano. Lett., 20, 3620-3626, (2020).
DOI:10.1021/acs.nanolett.0c00564
74. [03-04-2020] Paul H. Joo, Jingning Zhang, and Kesong Yang*, Size Effects and Odd-Even Effects of Hydrogen Adsorption in Janus MoSSe Nanosheet: First-Principles Studies, Mol. Syst. Des. Eng., 5, 829-834, (2020).
DOI:10.1039/D0ME00014K
73. [02-26-2020] Sicong Jiang, Safdar Nazir, and Kesong Yang*, Origin of the large interfacial perpendicular magnetic anisotropy in MgO/Co2FeAl, Phys. Rev. B, 101, 134405, (2020).
DOI:10.1103/PhysRevB.101.134405
72. [02-07-2020] Yuheng Li, Daniel Maldonado-Lopez, Valeria Rios Vargas, Jingning Zhang, and Kesong Yang*, Stability Diagrams, Defect Tolerance, and Absorption Coefficients of Hybrid Halide Semiconductors: High-throughput First-principles Characterization, J. Chem. Phys., 152, 084106, (2020).
DOI:10.1063/1.5127929
71. [01-08-2020] Yimu Chen, Yusheng Lei, Yuheng Li, Yugang Yu, Jinze Cai, Ming-Hui Chiu, Rahul Rao, Yue Gu, Chunfeng Wang, Woojin Choi, Hongjie Hu, Chonghe Wang, Yang Li, Jiawei Song, Jingxin Zhang, Baiyan Qi, Muyang Lin, Zhuorui Zhang, Ahmad E. Islam, Benji Maruyama, Shadi Dayeh, Lain-Jong Li, Kesong Yang, Yu-Hwa Lo, and Sheng Xu*, Strain Engineering and Epitaxial Stabilization of Halide Perovskites, Nature, 577, 209-215, (2020).
DOI:10.1038/s41586-019-1868-x
2019
70. [11-07-2019] Leigang Li, Jianli Cheng, Hua Wang, Jijie Huang, Xingyao Gao, Xuejing Wang, Shikhar Misra, Bruce Zhang, Jie Jian, Aiping Chen, Ping Lu, Xiaofeng Qian, Kesong Yang, and Haiyan Wang*, Interfacial Engineering Enabled Novel Bi-Based Layered Oxide Supercells with Modulated Microstructures and Tunable Physical Properties, Cryst. Growth Des., 19, 7088-7095, (2019).
DOI:10.1021/acs.cgd.9b00938
69. [05-16-2019] Yuheng Li and Kesong Yang*, High-Throughput Computational Design of Organic-Inorganic Hybrid Halide Semiconductors Beyond Perovskites for Optoelectronics, Energy Environ. Sci., 12, 2233-2243, (2019).
DOI:10.1039/c9ee01371g
News at Jacobs School of Engineering, News at UC San Diego News Center, News at San Diego Supercomputer Center.
News at The Extreme Science and Engineering Discovery Environment (XSEDE).
68. [02-05-2019] Safdar Naziar, Sicong Jiang, Jianli Cheng, and Kesong Yang*, Enhanced Interfacial Perpendicular Magnetic Anisotropy in Fe/MgO Heterostructure via Interfacial Engineering, Appl. Phys. Lett. 114, 072407, (2019).
DOI:10.1063/1.5081834
67. [06-10-2019] Paul H. Joo and Kesong Yang*, Descriptors of Transition Metal Promoters on MoS2 Nanocatalysts for Hydrodesulfurization: Binding Energy of Metal Sulfides from First Principles, Mol. Syst. Des. Eng. 4, 974-982, (2019).
DOI:10.1039/C9ME00044E
66. [04-19-2019] Maziar Behtash, Joseph Wong, Sicong Jiang, Jian Luo, and Kesong Yang*, First-Principles Study of Impurity Segregation in Zirconia, Hafnia, and Yttria-Stabilized-Zirconia Grain Boundaries, J. Eur. Ceram. Soc. 39, 3812-3820, (2019).
DOI:10.1016/j.jeurceramsoc.2019.04.039
65. [04-26-2019] Leigang Li, Philippe Boullay, Jianli Cheng, Ping Lu, Xuejing Wang, Gwladys Steciuk, Jijie Huang, Jie Jian, Xingyao Gao, Bruce Zhang, Shikhar Misra, Xinghang Zhang, Kesong Yang, and Haiyan Wang*, Self-Assembled Two-Dimensional Layered Oxide Supercells with Modulated Layer Stacking and Tunable Physical Properties, Materials Today Nano 6, 100037, (2019).
DOI:10.1016/j.mtnano.2019.100037
64. [12-27-2018] Xiaofei Hu, Paul H. Joo, Huan Wang, Edward Matios, Chuanlong Wang, Jianmin Luo, Xuan Lu, Kesong Yang*, and Weiyang Li*, Nip the Sodium Dendrites in the Bud on Planar Doped Graphene in Liquid/Gel Electrolytes, Adv. Funct. Mater. 1807974, (2019).
DOI:10.1002/adfm.201807974
2018
63. [11-13-2018] Liyuan Wu, Pengfei Lu, Yuheng Li, Yan Sun, Joseph Wong, and Kesong Yang*, First-Principles Characterization of Two-Dimensional (CH3(CH2)3NH3)2(CH3NH3)n-1GenI3n+1 Perovskite, J. Mater. Chem. A, 6, 24389-24396, (2018).
Selected as 2018 Journal of Materials Chemistry A HOT Papers.
DOI:10.1039/C8TA10055A
62. (Invited Review) Kesong Yang*, High-throughput Design of Functional Materials Using Materials Genome Approach, Chin. Phys. B, 27, 128103, (2018).
DOI:10.1088/1674-1056/27/12/128103
61. [08-15-2018] Jianli Cheng, Jian Luo, and Kesong Yang*, Aimsgb: An Algorithm and Open-Source Python Library to Generate Periodic Grain Boundary Structures, Comput. Mater. Sci., 155, 92-103, (2018).
DOI:10.1016/j.commatsci.2018.08.029
Access the software framework: aimsgb.org
60 [03-29-2018]. Liyaun Wu, Pengfei Lu*, Ruge Quhe, Qian Wang, Chuanghua Yang, Pengfei Guan, and Kesong Yang*, Stanene Nanomesh as Anode Material for Na-ion Batteries, J. Mater. Chem. A, 6, 7933-7941, (2018).
DOI:10.1039/C8TA01716F
Selected as 2018 Journal of Materials Chemistry A HOT Papers.
59 [05-26-2018]. Jianli Cheng and Kesong Yang*, Design of Two-Dimensional Electron Gas via Polarization Discontinuity from Large-Scale First-Principles Calculations, J. Mater. Chem. C, 6, 6680-6690, (2018).
DOI:10.1039/C8TC01893F
58. Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D'Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari,Ohad Levy, and Stefano. Curtarolo,
The AFLOW Fleet for Materials Discovery. In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham, (2018)
DOI:10.1007/978-3-319-42913-7_63-1
57 [02-26-2018]. Yunhao Lu*, Fang Wang, Miaogen Chen, Zhenyuan Lan, Zhaohui Ren, He Tian, and Kesong Yang*,
Tuning Interfacial Magnetic Ordering via Polarization Control in Ferroelectric SrTiO3/PbTiO3 Heterostructure, ACS Appl. Mater. Interfaces 10, 10536-10542, (2018) .
DOI:10.1021/acsami.7b19112
56 [12-12-2017]. Yuheng Li, Maziar Behtash, Joseph Wong, and Kesong Yang*,
Enhancing Ferroelectric Dipole Ordering in Organic-Inorganic Hybrid Perovskite CH3NH3PbI3: Strain and Doping Engineering, J. Phys. Chem. C, 122, 177-184, (2018).
DOI:10.1021/acs.jpcc.7b10413
55 [06-14-2018]. Yaqin Wang, Jianli Cheng, Maziar Behtash, Wu Tang, Jian Luo, and Kesong Yang*,
First-Principles Studies of Polar Perovskite KTaO3 Surfaces: Structural Reconstruction, Charge Compensation, and Stability Diagram, Phys. Chem. Chem. Phys, 20, 18515-18527, (2018).
DOI:10.1039/C8CP02540A
54 [01-16-2018]. Maziar Behtash, Yaqin Wang, Jian Luo, and Kesong Yang*, Oxygen Vacancy Formation in the SrTiO3 Σ 5 [001] Twist Grain Boundary from First-principles, J. Am. Ceram. Soc., 101, 3118-3129, (2018).
DOI:10.1111/jace.15454
2017
53 [10-09-2017]. Paul H. Joo, Jianli Cheng, and Kesong Yang*, Size Effects and Odd-Even Effects in the MoS2 Nanosheets: First- Principles Studies, Phys. Chem. Chem. Phys., 19, 29927-29933, (2017) .
DOI:10.1039/C7CP05402E
52 [07-25-2017]. Jianli Cheng, Yaqin Wang, Jian Luo, and Kesong Yang*, δ-Doping Effects on Electronic and Energetic Properties of LaAlO3/SrTiO3 Heterostructure: First-Principles Analysis of 23 Transition-Metal Dopants, Adv. Mater. Interf. 4, 1700579, (2017).
Selected as a VIP paper.
DOI:10.1002/admi.201700579
51 [12-19-2016]. Fang Wang, Zhaohui Ren, He Tian, Shengyuan A. Yang, Yanwu Xie, Yunhao Lu*, Jianzhong Jiang, Gaorong Han, and Kesong Yang, Interfacial Multiferroics of TiO2/PbTiO3 Heterostructure Driven by Ferroelectric Polarization Discontinuity, ACS Appl. Mater. Interfaces 9, 1899–1906, (2017).
DOI:10.1021/acsami.6b13183
50 [01-31-2017]. Jianli Cheng, Jian Luo, and Kesong Yang*, Comparison Studies of Interfacial Electronic and Energetic Properties of LaAlO3/TiO2 and TiO2/LaAlO3 Heterostructures from First-Principles Calculations, ACS Appl. Mater. Interfaces 9, 7682–7690, (2017).
DOI:10.1021/acsami.6b12254
2016
49 [11-01-2016]. Jianli Cheng, Safdar Nazir, and Kesong Yang*, First-Principles Prediction of Two-Dimensional Electron Gas Driven by Polarization Discontinuity in Nonpolar/Nonpolar AHfO3/SrTiO3 (A=Ca, Sr, and Ba) Heterostructures, ACS Appl. Mater. Interfaces 8, 31959–31967, (2016).
DOI:10.1021/acsami.6b06907
48 [05-10-2016]. Yaqin Wang, Wu Tang, Jianli Cheng, Maziar Behtash, and Kesong Yang*, Creating Two-Dimensional Electron Gas in Polar/Polar Perovskite Oxide Heterostructures: First-Principles Characterization of LaAlO3/A+B5+O3, ACS Appl. Mater. Interfaces 8, 13659–13668, (2016).
DOI:10.1021/acsami.6b02399
47 [10-27-2016]. Yaqin Wang, Wu Tang, Jianli Cheng, Safdar Nazir, and Kesong Yang*, Ab-initio Prediction of High-Mobility Two-Dimensional Electron Gas in Ge- and Sn-Based Perovskite Oxide Heterostructures, Phys. Chem.Chem. Phys. 18, 31924-31929, (2016).
DOI:10.1039/C6CP05572A
46 [09-19-2016]. Kesong Yang*, Safdar Nazir, Maziar Behtash, and Jianli Cheng, High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Polar/Nonpolar Perovskite Oxide Heterostructures, Sci. Rep. 6, 34667, (2016).
DOI:10.1038/srep34667
45 [08-21-2016]. Kesong Yang, Corey Oses, and Stefano Curtarolo, Modeling off-stoichiometry materials with a high throughput ab-initio approach, Chem. Mater. 28, 6484–6492, (2016).
DOI:10.1021/acs.chemmater.6b01449
44 [01-29-2016]. Maziar Behtash, Safdar Nazir, Yaqin Wang, and Kesong Yang*, Polarization Effects on the Interfacial Conductivity in the LaAlO3/SrTiO3 Heterostructure: First-Principles Study, Phys. Chem. Chem. Phys. 18, 6831-6838, (2016). DOI:10.1039/C5CP07581E 43 [12-31-2015]. Lianjun Liu, Yuqiu Jiang, Huilei Zhao, Jiatang Chen, Jianli Cheng, Kesong Yang*, and Ying Li*, Engineering Ti3+ Sites and Co-exposed {001} and {101} Facets in TiO2 Nanocrystals for Enhanced CO2 Photoreduction under Visible Light, ACS Cata., 6, 1097-1108, (2016). DOI:10.1021/acscatal.5b02098 42 [12-09-2015]. Safdar Nazir, Jianli Cheng, and Kesong Yang*, Creating Two-Dimensional Electron Gas in Nonpolar/Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure, ACS Appl. Mater. Interfaces 8, 390-399, (2016) DOI:10.1021/acsami.5b09107 41 [11-02-2015]. Safdar Nazir, Maziar Behtash, Jianli Cheng, Jian Luo, and Kesong Yang*, Nb and Ta Layer Doping Effects on the Interfacial Energetics and Electronic Properties of LaAlO3/SrTiO3 Heterostructure: First-Principles Analysis, Phys. Chem. Chem. Phys., 18, 2379-2388, (2016). DOI:10.1039/C5CP05100B 40 [11-18-2015]. Paul H. Joo, Maziar Behtash, and Kesong Yang*, Energetic Stability, Oxidation States, and Electronic Structure of Bi-doped NaTaO3: First-Principles Hybrid Functional Study, Phys. Chem. Chem. Phys. 18, 857-865, (2016) DOI:10.1039/C5CP05556C 2015 39 [06-11-2015]. Safdar Nazir, Jianli Cheng, Maziar Behtash, Jian Luo, and Kesong Yang*, Interface Energetics and Charge Carrier Density Amplification by Sn-doping in LaAlO3/SrTiO3 Heterostructure, ACS Appl. Mater. Interfaces 7, 14294-14302, (2015). DOI:10.1021/acsami.5b02770 38 [02-17-2015]. Safdar Nazir, Camille Bernal and Kesong Yang*, Modulated two-dimensional charge carrier density in LaTiO3-layer-doped LaAlO3/SrTiO3 heterostructure, ACS Appl. Mater. Interfaces 7, 5305–5311, (2015). DOI:10.1021/am508662q 37 [01-19-2015]. Safdar Nazir, Maziar Behtash and Kesong Yang*, The role of uniaxial strain in tailoring interfacial properties of LaAlO3/SrTiO3 heterostructure, RSC Adv. 5, 15682-15689, (2015). DOI:10.1039/C4RA15866K 36 [04-20-2015]. Maziar Behtash, Paul Hyunggyu Joo, Safdar Nazir and Kesong Yang*, Electronic Structures and Formation Energies of Pentavalent-Ion-Doped SnO2: First-Principles Hybrid Functional Calculations, J. Appl. Phys., 117, 175101, (2015). DOI:10.1063/1.4919422 35 [03-11-2015]. Safdar Nazir, Maziar Behtash and Kesong Yang*, Towards enhancing two-dimensional electron gas quantum confinement effects in perovskite oxide heterostructures, J. Appl. Phys., 117, 115305 (2015). DOI:10.1063/1.4915950 2014 34 [11-28-2014]. Safdar Nazir and Kesong Yang*, First-principles characterization of the critical thickness for forming metallic states in strained LaAlO3/SrTiO3 (001) heterostructure, ACS Appl. Mater. Interfaces 6, 22351-22358, (2014). DOI:10.1021/am506336w 33 [09-27-2014]. Safdar Nazir, Maziar Behtash and Kesong Yang*, Enhancing interfacial conductivity and spatial charge confinement of LaAlO3/SrTiO3 heterostructures via strain engineering, Appl. Phys. Lett. 105, 141602 (2014) DOI:10.1063/1.4897626 32 [09-26-2014]. Camille Bernal and Kesong Yang*, First-principles hybrid functional study of the organic-inorganic perovskites CH3NH3SnBr3 and CH3NH3SnI3, J. Phys. Chem. C, 118, 24383-24388, (2014) DOI: 10.1021/jp509358f 31. Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Kesong Yang, Marco Buongiorno Nardelli, Stefano Curtarolo, A RESTful API for exchanging materials data in the AFLOWLIB.org consortium, Comp. Mat. Sci. 93, 178-192 (2014). DOI:10.1016/j.commatsci.2014.05.014 30. K. Yang*, Y. Dai, B. Huang and Y. Feng, First-principles GGA+U study of the different conducting properties in pentavalent-ion-doped anatase and rutile TiO2, J. Phys. D: Appl. Phys. 47, 275101, (2014). DOI:10.1088/0022-3727/47/27/275101 29. A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo and L. Kronik, Infrared Absorption Spectrum of Brushite from First Principles, Chem. Mater. 26, 2934-2942, (2014). DOI:10.1021/cm500650t 2013 28. Dong-Chen Qi, Arkajit Roy Barman, Lamjed Debbichi, S. Dhar, Iman Santoso, Teguh Citra Asmara, Humair Omer, Kesong Yang, Peter Krüger, Andrew T. S Wee, T. Venkatesan, and Andrivo Rusydi, Cationic vacancies and anomalous spectral-weight transfer in Ti1−xTax O2 thin films studied via polarization-dependent near-edge x-ray absorption fine structure spectroscopy, Phys. Rev. B, 87, 245201, (2013). DOI:10.1103/PhysRevB.87.245201 2012 27. K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619, (2012). DOI:10.1038/nmat3332 26. S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012). DOI:10.1016/j.commatsci.2012.02.005 25. S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, G. L. W. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab-initio calculations, Comp. Mat. Sci. 58, 227-235 (2012). DOI:10.1016/j.commatsci.2012.02.002 24. A. Rusydi, S. Dhar, A. Roy Barman, Ariando, D.-C. Qi, M. Motapothula, J. B. Yi, I. Santoso, Y. P. Feng, K. Yang, Y. Dai, N. L. Yakovlev, J. Ding, A. T. S. Wee, G. Neuber, M. B. H. Breese, M. Ruebhausen, H. Hilgenkamp and T. Venkatesan, Cationic-vacancy-induced room-temperature ferromagnetism in transparent, conducting anatase Ti1-xTaxO2 (x~0.05) thin films, Phil. Trans. R. Soc. A 370, 4927-4943 (2012). DOI:10.1098/rsta.2012.0198 23. K. Yang, Y. Dai and B. Huang, First-principles characterization of ferromagnetism in N-doped SrTiO3 and BaTiO3, Appl. Phys. Lett. 100, 062409 (2012). DOI:10.1063/1.3684832 22. J. Lu, H. Jin, Y. Dai, K. Yang and B. Huang, Effect of electronegativity and charge balance on the visible light-responsive photocatalytic activity of non-metal doped anatase TiO2, Int. J. Photoenergy 2012, 928503 (2012). DOI:10.1155/2012/928503 2011 21. Y.-b. Lv, Y. Dai, K. Yang, Z. Zhang, W. Wei, M. Guo and B. Huang, Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO, Physica B 406, 3926 (2011). DOI:10.1016/j.physb.2011.07.029 20. J. Lu, K. Yang, H. Jin, Y. Dai and B. Huang, First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2 (110) surface, J. Solid State Chem. 184, 1148 (2011). DOI:10.1016/j.jssc.2011.03.037 2010 19. K. Yang, Y. Dai and B. Huang, Density functional study of B-doped anatase TiO2, J. Phys. Chem. C 114, 19830 (2010). DOI:10.1021/jp108092h 18. K. Yang, R. Wu, L. Shen, Y. P. Feng, Y. Dai and B. Huang, Origin of d0 magnetism in in II-VI and III-V semiconductors by substitutional doping at anion site, Phys. Rev. B 81, 125211 (2010). DOI:10.1103/PhysRevB.81.125211 17. K. Yang, Y. Dai, B. Huang and Y. Feng, Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2, Phys. Rev. B 81, 033202 (2010). DOI:DOI:10.1103/PhysRevB.81.033202 16. T. S. Herng, D. C. Qi, T. Berlijn, J. B. Yi, K. S. Yang, Y. Dai, Y. P. Feng, I. Santoso, C. Sanchez-Hanke, X. Y. Gao, A. T. S. Wee, W. Ku, J. Ding and A. Rusydi, Room-temperature ferromagnetism of Cu-doped ZnO films probed by soft X-ray magnetic circular dichroism, Phys. Rev. Lett. 105, 207201 (2010). DOI:10.1103/PhysRevLett.105.207201 15. J. B. Yi, C. C. Lim, G. Z. Xing, H. M. Fan, L. H. Van, S. L. Huang, K. S. Yang, X. L. Huang, X. B. Qin, B. Y. Wang, T. Wu, L. Wang, H. T. Zhang, X. Y. Gao, T. Liu, A. T. S. Wee, Y. P. Feng and J. Ding, Ferromagnetism in dilute magnetic semiconductors through defect engineering: Li-doped ZnO, Phys. Rev. Lett. 104, 137201 (2010). DOI:10.1103/PhysRevLett.104.137201 14. H. Cheng, B. Huang, K. Yang, X. Qin, X. Zhang and Y. Dai, Facile template-free synthesis of Bi2O2CO3 hierarchical microflowers and their associated photocatalytic activity, ChemPhysChem 11, 2167 (2010). DOI:10.1002/cphc.200901017 13. Y. Y. Liu, Z. Y. Wang, B. B. Huang, K. Yang, X. Y. Zhang, X. Y. Qin and Y. Dai, Preparation, electronic structure, and photocatalytic properties of Bi2O2CO3 nanosheet, Appl. Surf. Sci. 257, 172 (2010). DOI:10.1016/j.apsusc.2010.06.058 12. C. W. Niu, K. Yang, Y. Lv, W. Wei, Y. Dai and B. Huang, Electronic and magnetic properties of C-doped Mg3N2: A density functional theory study, Solid State Commun. 150, 2223 (2010). DOI:10.1016/j.ssc.2010.09.039 2009 11. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional studies of the magnetic properties in nitrogen doped TiO2, Chem. Phys. Lett. 481, 99 (2009). DOI:10.1016/j.cplett.2009.09.050 10. K. Yang, Y. Dai and B. Huang, Density functional characterization of electronic structure and visible-light absorption of Cr-doped anatase TiO2, ChemPhysChem 10, 2327 (2009). DOI:10.1002/cphc.200900188 9. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional characterization of the visible-light absorption in substitutional C-anion and C-cation doped TiO2, J. Phys. Chem C 113, 2624 (2009). DOI:10.1021/jp808483a 2008 8. W. Wei, Y. Dai, K. Yang, M. Guo and B. Huang, Origin of the visible light absorption of GaN-rich Ga1-xZnxN1-xOx (x=0.125) solid solution, J. Phys. Chem C 112, 15915 (2008). DOI:10.1021/jp804146a 7. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, On the possibility of ferromagnetism in carbon-doped anatase TiO2, Appl. Phys. Lett. 93, 132507 (2008). DOI:10.1063/1.2996024 6. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional characterization of the band edges, the band gap states, and the preferred doping sites of halogen-doped TiO2, Chem. Mater. 20, 6528 (2008). DOI:10.1021/cm801741m 5. K. Yang, Y. Dai and B. Huang, First-principles calculations for geometrical structures and electronic properties of Si-doped TiO2, Chem. Phys. Lett. 456, 71 (2008). DOI:10.1016/j.cplett.2008.03.018 2007 4. K. Yang, Y. Dai and B. Huang, Understanding photocatalytic activity of S- and P-doped TiO2 under visible light from first-principles, J. Phys. Chem. C 111, 18985 (2007). DOI:10.1021/jp0756350 3. K. Yang, Y. Dai and B. Huang, Origin of the photoactivity in boron-doped anatase and rutile TiO2 from first principles, Phys. Rev. B 76, 195201 (2007). DOI:10.1103/PhysRevB.76.195201 2. K. Yang, Y. Dai and B. Huang, Study of nitrogen-concentration influence on N-doped TiO2 anatase from first-principles, J. Phys. Chem. C 111, 12086 (2007). DOI:10.1021/jp067491f 2006 1. K. Yang, Y. Dai, B. Huang and S. Han, Theoretical study of N-doped TiO2 rutile crystals, J. Phys. Chem. B 110, 24011 (2006). DOI:10.1021/jp0651135
 |
https://orcid.org/0000-0002-9691-063644 [01-29-2016]. Maziar Behtash, Safdar Nazir, Yaqin Wang, and Kesong Yang*, Polarization Effects on the Interfacial Conductivity in the LaAlO3/SrTiO3 Heterostructure: First-Principles Study, Phys. Chem. Chem. Phys. 18, 6831-6838, (2016). DOI:10.1039/C5CP07581E 43 [12-31-2015]. Lianjun Liu, Yuqiu Jiang, Huilei Zhao, Jiatang Chen, Jianli Cheng, Kesong Yang*, and Ying Li*, Engineering Ti3+ Sites and Co-exposed {001} and {101} Facets in TiO2 Nanocrystals for Enhanced CO2 Photoreduction under Visible Light, ACS Cata., 6, 1097-1108, (2016). DOI:10.1021/acscatal.5b02098 42 [12-09-2015]. Safdar Nazir, Jianli Cheng, and Kesong Yang*, Creating Two-Dimensional Electron Gas in Nonpolar/Nonpolar Oxide Interface via Polarization Discontinuity: First-Principles Analysis of CaZrO3/SrTiO3 Heterostructure, ACS Appl. Mater. Interfaces 8, 390-399, (2016) DOI:10.1021/acsami.5b09107 41 [11-02-2015]. Safdar Nazir, Maziar Behtash, Jianli Cheng, Jian Luo, and Kesong Yang*, Nb and Ta Layer Doping Effects on the Interfacial Energetics and Electronic Properties of LaAlO3/SrTiO3 Heterostructure: First-Principles Analysis, Phys. Chem. Chem. Phys., 18, 2379-2388, (2016). DOI:10.1039/C5CP05100B 40 [11-18-2015]. Paul H. Joo, Maziar Behtash, and Kesong Yang*, Energetic Stability, Oxidation States, and Electronic Structure of Bi-doped NaTaO3: First-Principles Hybrid Functional Study, Phys. Chem. Chem. Phys. 18, 857-865, (2016) DOI:10.1039/C5CP05556C 2015 39 [06-11-2015]. Safdar Nazir, Jianli Cheng, Maziar Behtash, Jian Luo, and Kesong Yang*, Interface Energetics and Charge Carrier Density Amplification by Sn-doping in LaAlO3/SrTiO3 Heterostructure, ACS Appl. Mater. Interfaces 7, 14294-14302, (2015). DOI:10.1021/acsami.5b02770 38 [02-17-2015]. Safdar Nazir, Camille Bernal and Kesong Yang*, Modulated two-dimensional charge carrier density in LaTiO3-layer-doped LaAlO3/SrTiO3 heterostructure, ACS Appl. Mater. Interfaces 7, 5305–5311, (2015). DOI:10.1021/am508662q 37 [01-19-2015]. Safdar Nazir, Maziar Behtash and Kesong Yang*, The role of uniaxial strain in tailoring interfacial properties of LaAlO3/SrTiO3 heterostructure, RSC Adv. 5, 15682-15689, (2015). DOI:10.1039/C4RA15866K 36 [04-20-2015]. Maziar Behtash, Paul Hyunggyu Joo, Safdar Nazir and Kesong Yang*, Electronic Structures and Formation Energies of Pentavalent-Ion-Doped SnO2: First-Principles Hybrid Functional Calculations, J. Appl. Phys., 117, 175101, (2015). DOI:10.1063/1.4919422 35 [03-11-2015]. Safdar Nazir, Maziar Behtash and Kesong Yang*, Towards enhancing two-dimensional electron gas quantum confinement effects in perovskite oxide heterostructures, J. Appl. Phys., 117, 115305 (2015). DOI:10.1063/1.4915950 2014 34 [11-28-2014]. Safdar Nazir and Kesong Yang*, First-principles characterization of the critical thickness for forming metallic states in strained LaAlO3/SrTiO3 (001) heterostructure, ACS Appl. Mater. Interfaces 6, 22351-22358, (2014). DOI:10.1021/am506336w 33 [09-27-2014]. Safdar Nazir, Maziar Behtash and Kesong Yang*, Enhancing interfacial conductivity and spatial charge confinement of LaAlO3/SrTiO3 heterostructures via strain engineering, Appl. Phys. Lett. 105, 141602 (2014) DOI:10.1063/1.4897626 32 [09-26-2014]. Camille Bernal and Kesong Yang*, First-principles hybrid functional study of the organic-inorganic perovskites CH3NH3SnBr3 and CH3NH3SnI3, J. Phys. Chem. C, 118, 24383-24388, (2014) DOI: 10.1021/jp509358f 31. Richard H. Taylor, Frisco Rose, Cormac Toher, Ohad Levy, Kesong Yang, Marco Buongiorno Nardelli, Stefano Curtarolo, A RESTful API for exchanging materials data in the AFLOWLIB.org consortium, Comp. Mat. Sci. 93, 178-192 (2014). DOI:10.1016/j.commatsci.2014.05.014 30. K. Yang*, Y. Dai, B. Huang and Y. Feng, First-principles GGA+U study of the different conducting properties in pentavalent-ion-doped anatase and rutile TiO2, J. Phys. D: Appl. Phys. 47, 275101, (2014). DOI:10.1088/0022-3727/47/27/275101 29. A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo and L. Kronik, Infrared Absorption Spectrum of Brushite from First Principles, Chem. Mater. 26, 2934-2942, (2014). DOI:10.1021/cm500650t 2013 28. Dong-Chen Qi, Arkajit Roy Barman, Lamjed Debbichi, S. Dhar, Iman Santoso, Teguh Citra Asmara, Humair Omer, Kesong Yang, Peter Krüger, Andrew T. S Wee, T. Venkatesan, and Andrivo Rusydi, Cationic vacancies and anomalous spectral-weight transfer in Ti1−xTax O2 thin films studied via polarization-dependent near-edge x-ray absorption fine structure spectroscopy, Phys. Rev. B, 87, 245201, (2013). DOI:10.1103/PhysRevB.87.245201 2012 27. K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619, (2012). DOI:10.1038/nmat3332 26. S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012). DOI:10.1016/j.commatsci.2012.02.005 25. S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, G. L. W. Hart, S. Sanvito, M. Buongiorno-Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab-initio calculations, Comp. Mat. Sci. 58, 227-235 (2012). DOI:10.1016/j.commatsci.2012.02.002 24. A. Rusydi, S. Dhar, A. Roy Barman, Ariando, D.-C. Qi, M. Motapothula, J. B. Yi, I. Santoso, Y. P. Feng, K. Yang, Y. Dai, N. L. Yakovlev, J. Ding, A. T. S. Wee, G. Neuber, M. B. H. Breese, M. Ruebhausen, H. Hilgenkamp and T. Venkatesan, Cationic-vacancy-induced room-temperature ferromagnetism in transparent, conducting anatase Ti1-xTaxO2 (x~0.05) thin films, Phil. Trans. R. Soc. A 370, 4927-4943 (2012). DOI:10.1098/rsta.2012.0198 23. K. Yang, Y. Dai and B. Huang, First-principles characterization of ferromagnetism in N-doped SrTiO3 and BaTiO3, Appl. Phys. Lett. 100, 062409 (2012). DOI:10.1063/1.3684832 22. J. Lu, H. Jin, Y. Dai, K. Yang and B. Huang, Effect of electronegativity and charge balance on the visible light-responsive photocatalytic activity of non-metal doped anatase TiO2, Int. J. Photoenergy 2012, 928503 (2012). DOI:10.1155/2012/928503 2011 21. Y.-b. Lv, Y. Dai, K. Yang, Z. Zhang, W. Wei, M. Guo and B. Huang, Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO, Physica B 406, 3926 (2011). DOI:10.1016/j.physb.2011.07.029 20. J. Lu, K. Yang, H. Jin, Y. Dai and B. Huang, First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2 (110) surface, J. Solid State Chem. 184, 1148 (2011). DOI:10.1016/j.jssc.2011.03.037 2010 19. K. Yang, Y. Dai and B. Huang, Density functional study of B-doped anatase TiO2, J. Phys. Chem. C 114, 19830 (2010). DOI:10.1021/jp108092h 18. K. Yang, R. Wu, L. Shen, Y. P. Feng, Y. Dai and B. Huang, Origin of d0 magnetism in in II-VI and III-V semiconductors by substitutional doping at anion site, Phys. Rev. B 81, 125211 (2010). DOI:10.1103/PhysRevB.81.125211 17. K. Yang, Y. Dai, B. Huang and Y. Feng, Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2, Phys. Rev. B 81, 033202 (2010). DOI:DOI:10.1103/PhysRevB.81.033202 16. T. S. Herng, D. C. Qi, T. Berlijn, J. B. Yi, K. S. Yang, Y. Dai, Y. P. Feng, I. Santoso, C. Sanchez-Hanke, X. Y. Gao, A. T. S. Wee, W. Ku, J. Ding and A. Rusydi, Room-temperature ferromagnetism of Cu-doped ZnO films probed by soft X-ray magnetic circular dichroism, Phys. Rev. Lett. 105, 207201 (2010). DOI:10.1103/PhysRevLett.105.207201 15. J. B. Yi, C. C. Lim, G. Z. Xing, H. M. Fan, L. H. Van, S. L. Huang, K. S. Yang, X. L. Huang, X. B. Qin, B. Y. Wang, T. Wu, L. Wang, H. T. Zhang, X. Y. Gao, T. Liu, A. T. S. Wee, Y. P. Feng and J. Ding, Ferromagnetism in dilute magnetic semiconductors through defect engineering: Li-doped ZnO, Phys. Rev. Lett. 104, 137201 (2010). DOI:10.1103/PhysRevLett.104.137201 14. H. Cheng, B. Huang, K. Yang, X. Qin, X. Zhang and Y. Dai, Facile template-free synthesis of Bi2O2CO3 hierarchical microflowers and their associated photocatalytic activity, ChemPhysChem 11, 2167 (2010). DOI:10.1002/cphc.200901017 13. Y. Y. Liu, Z. Y. Wang, B. B. Huang, K. Yang, X. Y. Zhang, X. Y. Qin and Y. Dai, Preparation, electronic structure, and photocatalytic properties of Bi2O2CO3 nanosheet, Appl. Surf. Sci. 257, 172 (2010). DOI:10.1016/j.apsusc.2010.06.058 12. C. W. Niu, K. Yang, Y. Lv, W. Wei, Y. Dai and B. Huang, Electronic and magnetic properties of C-doped Mg3N2: A density functional theory study, Solid State Commun. 150, 2223 (2010). DOI:10.1016/j.ssc.2010.09.039 2009 11. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional studies of the magnetic properties in nitrogen doped TiO2, Chem. Phys. Lett. 481, 99 (2009). DOI:10.1016/j.cplett.2009.09.050 10. K. Yang, Y. Dai and B. Huang, Density functional characterization of electronic structure and visible-light absorption of Cr-doped anatase TiO2, ChemPhysChem 10, 2327 (2009). DOI:10.1002/cphc.200900188 9. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional characterization of the visible-light absorption in substitutional C-anion and C-cation doped TiO2, J. Phys. Chem C 113, 2624 (2009). DOI:10.1021/jp808483a 2008 8. W. Wei, Y. Dai, K. Yang, M. Guo and B. Huang, Origin of the visible light absorption of GaN-rich Ga1-xZnxN1-xOx (x=0.125) solid solution, J. Phys. Chem C 112, 15915 (2008). DOI:10.1021/jp804146a 7. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, On the possibility of ferromagnetism in carbon-doped anatase TiO2, Appl. Phys. Lett. 93, 132507 (2008). DOI:10.1063/1.2996024 6. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional characterization of the band edges, the band gap states, and the preferred doping sites of halogen-doped TiO2, Chem. Mater. 20, 6528 (2008). DOI:10.1021/cm801741m 5. K. Yang, Y. Dai and B. Huang, First-principles calculations for geometrical structures and electronic properties of Si-doped TiO2, Chem. Phys. Lett. 456, 71 (2008). DOI:10.1016/j.cplett.2008.03.018 2007 4. K. Yang, Y. Dai and B. Huang, Understanding photocatalytic activity of S- and P-doped TiO2 under visible light from first-principles, J. Phys. Chem. C 111, 18985 (2007). DOI:10.1021/jp0756350 3. K. Yang, Y. Dai and B. Huang, Origin of the photoactivity in boron-doped anatase and rutile TiO2 from first principles, Phys. Rev. B 76, 195201 (2007). DOI:10.1103/PhysRevB.76.195201 2. K. Yang, Y. Dai and B. Huang, Study of nitrogen-concentration influence on N-doped TiO2 anatase from first-principles, J. Phys. Chem. C 111, 12086 (2007). DOI:10.1021/jp067491f 2006 1. K. Yang, Y. Dai, B. Huang and S. Han, Theoretical study of N-doped TiO2 rutile crystals, J. Phys. Chem. B 110, 24011 (2006). DOI:10.1021/jp0651135
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Copyright © 2013 Yang Research Group All Rights Reserved.
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