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Kesong Yang
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: ~ 816 citation (April/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).
