Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement

Applied Physics Letters

Volumn 102, Issue 23, 2013, Pages

  He, Ran ^a,b   Huang, Hongwei ^c   Kang, Lei ^a,b   Yao, Wenjiao ^a,b   Jiang, Xingxing ^a,b   Lin, Zheshuai ^a   Qin, Jingui ^d   Chen, Chuangtian ^a  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c CHINA UNIVERSITY OF GEOSCIENCES   (China)

^d WUHAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BORATE CRYSTALS; COORDINATION ENVIRONMENT; DEEP ULTRAVIOLET; FIRST-PRINCIPLES STUDY; OPTOELECTRONIC FUNCTIONAL MATERIALS; RELATIVE ERRORS; STRONG DEPENDENCES; STRUCTURAL ORIGIN;

CHEMICAL BONDS; FUNCTIONAL MATERIALS; OXYGEN;

ENERGY GAP;

EID: 84879123570     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4809949     Document Type: Article

References (37)

1. Y. M. Xu, Y. B. Huang, X. Y. Cui, E. Razzoli, M. Radovic, M. Shi, G. F. Chen, P. Zheng, N. L. Wang, C. L. Zhang, P. C. Dai, J. P. Hu, Z. Wang, and H. Ding, Nat. Phys. 7, 198 (2011); 10.1038/nphys1879
2. W. T. Zhang, G. D. Liu, L. Zhao, H. Y. Liu, J. Q. Meng, X. L. Dong, W. Lu, J. S. Wen, Z. J. Xu, G. D. Gu, T. Sasagawa, G. L. Wang, Y. Zhu, H. B. Zhou, Y. Zhang, X. Y. Wang, Z. X. Zhao, C. T. Chen, Z. Y. Xu, and X. J. Zhou, Phys. Rev. Lett. 100, 107002 (2008). 10.1103/PhysRevLett.100.107002
3. C. T. Chen, G. L. Wang, X. Y. Wang, and Z. Y. Xu, Appl. Phys. B 97, 9 (2009). 10.1007/s00340-009-3554-4
4. D. Cyranoski, Nature 457, 953 (2009). 10.1038/457953a
5. A. R. Katritzky, M. Kuanar, S. Slavov, C. D. Hall, M. Karelson, I. Kahn, and D. A. Dobchev, Chem. Rev. 110, 5714 (2010). 10.1021/cr900238d
6. See supplementary material at http://dx.doi.org/10.1063/1.4809949 E-APPLAB-102-043324 for a survey of DUV candidates in the known borates in ICSD, experimental bandgaps and calculated values from MBVS method, and the electronic structures and the non-bonding states vs. energy gaps in the representative DUV borates.
7. L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
8. M. Stadele, M. Moukara, J. A. Majewski, P. Vogl, and A. Gorling, Phys. Rev. B 59, 10031 (1999). 10.1103/PhysRevB.59.10031
9. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); 10.1063/1.464913
10. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). 10.1063/1.2404663
11. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). 10.1103/PhysRevLett.52.997
12. M. K. Y. Chan and G. Ceder, Phys. Rev. Lett. 105, 196403 (2010). 10.1103/PhysRevLett.105.196403
13. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
14. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5. 567.65075
15. J. S. Lin, A. Qteish, M. C. Payne, and V. Heine, Phys. Rev. B 47, 4174 (1993). 10.1103/PhysRevB.47.4174
16. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
17. J. P. Perdew, M. Emzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). 10.1063/1.472933
18. Z. S. Lin, L. Kang, T. Zheng, R. He, H. Huang, and C. T. Chen, Comput. Mater. Sci. 60, 99 (2012). 10.1016/j.commatsci.2012.03.026
19. C. T. Chen, T. Sasaki, R. K. Li, Y. C. Wu, Z. S. Lin, Y. Mori, Z. G. Hu, J. Y. Wang, S. Uda, M. Yoshimura, and Y. Kaneda, Nonlinear Optical Borate Crystals (Wiley-VCH Press, Germany, 2012).
20. C. T. Chen, B. C. Wu, A. D. Jiang, and G. M. You, Sci. Sin., Ser. B 28, 235 (1985).
21. C. T. Chen, Y. C. Wu, A. D. Jiang, B. C. Wu, G. M. You, R. K. Li, and S. J. Lin, J. Opt. Soc. Am. B 6, 616 (1989). 10.1364/JOSAB.6.000616
22. Z. G. Hu, Y. C. Yue, X. A. Chen, J. Y. Yao, J. U. Wang, and Z. S. Lin, Solid State Sci. 13, 875 (2011). 10.1016/j.solidstatesciences.2011.03.002
23. R. He, Z. S. Lin, T. Zheng, H. Huang, and C. T. Chen, J. Phys.: Condens. Matter 24, 145503 (2012). 10.1088/0953-8984/24/14/145503
24. I. D. Brown, The Chemical Bond in Inorganic Chemistry: The Bond Valence Model (Oxford University Press, 2002).
25. N. E. Brese and M. Okeeffe, Acta Crystallogr. B 47, 192 (1991). 10.1107/S0108768190011041
26. Z. H. Li, Z. H. Lin, Y. C. Wu, P. Z. Fu, Z. Z. Wang, and C. T. Chen, Chem. Mater. 16, 2906 (2004). 10.1021/cm040121o
27. F. Pan, G. Q. Shen, R. J. Wang, X. Q. Wang, and D. Z. Shen, J. Cryst. Growth 241, 108 (2002). 10.1016/S0022-0248(02)00873-4
28. P. B. Moore and T. Araki, Nat. Phys. Sci. 240, 63 (1972).
29. C. D. McMillen, H. G. Giesber, and J. W. Kolis, J. Cryst. Growth 310, 299 (2008). 10.1016/j.jcrysgro.2007.10.068
30. M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne, Mol. Phys. 89, 571 (1996). 10.1080/00268979609482494
31. C. T. Chen, Y. B. Wang, B. C. Wu, K. C. Wu, W. L. Zeng, and L. H. Yu, Nature 373, 322 (1995). 10.1038/373322a0
32. H. Qi and C. T. Chen, Inorg. Chem. Commun. 4, 565 (2001). 10.1016/S1387-7003(01)00275-1
33. H. Qi and C. T. Chen, Chem. Lett. 30 (4), 352 (2001). 10.1246/cl.2001.352
34. H. W. Huang, J. Y. Yao, Z. Lin, X. Y. Wang, R. He, W. J. Yao, N. X. Zhai, and C. T. Chen, Chem. Mater. 23, 5457 (2011). 10.1021/cm202870q
35. N. Ye, W. R. Zeng, J. Jiang, B. C. Wu, C. T. Chen, B. H. Feng, and X. L. Zhang, J. Opt. Soc. Am. B 17, 764 (2000). 10.1364/JOSAB.17.000764
36. Y. C. Yue, Z. G. Hu, Y. Zhou, J. U. Wang, X. Zhang, C. T. Chen, and Z. Y. Xu, J. Opt. Soc. Am. B 28, 861 (2011). 10.1364/JOSAB.28.000861
37. L. Kang, Z. S. Lin, J. G. Qin, and C. T. Chen, Sci. Rep. 3, 1366 (2013). 10.1038/srep01366