Curtarolo Materials Laboratory
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Kesong Yang

144 Hudson Hall, Box 90300
MEMS Department, Duke University
Durham, NC 27708-0300, USA
Phone: 919-660-5322
Email: kesong.Yang@duke.edu

Research Interest and Fields:

My research interests and areas mainly focus on the first-principle study of structural, electronic, optical and magnetic properties of materials, which aims to provide a support in understanding and optimizing the materials properties.
They include but not limited to the following research fields:

1) Topological Insulators: High-throughput search for topological insulators;

2) Spintronics: Electronic and magnetic properties of semiconductor/metal material;

3) Photocatalysts: Electronic structure, surface reactivity, photocatalytic mechanism;

4) Transparent Conductive Materials: Electronic and transport properties;

5) Develop high-throughputcomputational and analysis tools.

Publications: ~ 900 citation (July/2013)

25. 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].

24. 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)

23. 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).

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, Article ID 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).

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).

19. 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).

18. 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).

17. 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)

16. Y. Y. Liu, Z. Y. Wang, B. B. Huang, K. S. Yang, X. Y. Zhang, X. Y. Qin, and Y. Dai, Preparation, electronic structure, and photocatalytic properties of Bi2O2CO3 nanosheet, Applied Surface Science 257, 172 (2010).

15. C. W. Niu, K. S. Yang, Y. B. Lv, W. Wei, Y. Dai, and B. B. Huang, Electronic and magnetic properties of C-doped Mg3N2: A density functional theory study, Solid State Commun. 150, 2223 (2010).

14. K. Yang, Y. Dai, B. Huang, Density functional study of B-doped anatase TiO2, J. Phys. Chem. C 114, 19830 (2010).

13. 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).

12. 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).

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).

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).

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)

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)

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).

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).

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).

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).

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).

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).

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).