Publications

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* Corresponding Author. 2017 54 . Kesong Yang*, Yuheng Li, Design Lead-Free Organic-Inorganic Double Perovskites for Photovoltaics: A High-Throughput Approach, in preparation. DOI:xxx 53 . Paul H. Joo, Jianli Cheng, and Kesong Yang*, First-Principles Studies of Energetics of MoS2 Nanosheets, submitted. DOI:xxx 52 . 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, submitted. DOI:xxx 51 [new 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 Yang 50 [new 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 Yang 2016 49 [new 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 Yang 48 [new 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 Yang 47 [new 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 Yang 46 [new 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 Yang 45 [new 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
Yang 44 [new 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 Yang 43 [new 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 Yang 42 [new 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 Yang 41 [new 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 Yang 40 [new 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 Yang 2015 39 [new 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 [new 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 [new 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 [new 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 [new 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 [new 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 [new 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 [new 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 B-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