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According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, models for a pure InI and different concentrations of Tl-doped InI are set up, and the geomertry optimizations for the modes are carried out. The total density of states, the band structures and the optical absorption are also calculated. The results show that the smaller the doping concentration of Tl, the smaller the formation energy of InI is, thus the more stable the crystal structure is. The Tl doping causes the bottom of conduction band shift to a higher energy, while the location of the top of valence band has no change. This makes the band gap of InI broadened, and the absorption spectrum obviously blue-shifted.
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Keywords:
- Tl doped InI /
- electronic structure /
- absorption spectrum /
- first-principles
[1] Runkle R C, Smith L E, Peurrung A J 2009 J. Appl. Phys. 106 041101
[2] Du M H, Singh D J 2010 Phys. Rev. B 82 045203
[3] Jones R E, Templeton D H 1955 Acta Cryst. 8 847
[4] Jin F, Itoh T, Goto T 1989 J. Phys. Soc. Jpn. 58 2586
[5] Jie W Q 2010 Principle and Technology of Crystal Growth (Beijing: Science Press) p678 (in Chinese) [介万奇 2010 晶体生长原理与技术 (北京: 科学出版社) 第678页]
[6] Oondera T, Hitomi K, Shoji T 2006 IEEE Trans. Nucl. Sci. 53 3055
[7] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese) [靳锡联, 娄世云, 孔德国, 李蕴才, 杜祖亮 2006 55 4809]
[8] Chen X R, Sun L L, Gou Q Q, Ji G F 2009 Chin. Phys. Lett. 26 017101
[9] Liu F Q, Fan X J, Li M K, Li C B, Yin D 2005 Chin. Phys. B 14 2287
[10] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[11] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C Z, Jiang Y 2012 Rare Metals 31 112
[12] Xu L, Tang C Q, Dai L, Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐凌, 唐超群, 戴磊, 唐代海, 马新国 2007 56 1048]
[13] Hou Q Y, Dong H Y, Ma W, Zhao C W 2013 Acta Phys. Sin. 62 157101 (in Chinese) [候清玉, 董红英, 马文, 赵春旺 2013 62 157101]
[14] Kolinko M I 1994 J. Phys.: Condens. Matter 6 183
[15] Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[16] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Paynre M C 2005 Z. Kristallogr. 220 567
[17] Chahed A, Benhelal O, Laksari S, Abbar B, Bouhafs B, Aourag H 2005 Physica B 367 142
[18] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[19] Vanderbih D 1990 Phys. Rev. B 41 7892
[20] Zhang W, Xu Z P, Wang H Y, Chen F H, He C 2013 Acta Phys. Sin. 62 243101 (in Chinese) [张伟, 徐朝鹏, 王海燕, 陈飞鸿, 何畅 2013 62 243101]
[21] Cui X Y, Medvedeva J E, Delley B 2005 Phys. Rev. Lett. 95 256404
[22] Zhang M, Zhang C H, Shen J 2011 Chin. Phys. B 20 017101
[23] Franiv A, Bovgyra O, Savchyn O 2006 Ukr. J. Phys. 51 269
[24] Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
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[1] Runkle R C, Smith L E, Peurrung A J 2009 J. Appl. Phys. 106 041101
[2] Du M H, Singh D J 2010 Phys. Rev. B 82 045203
[3] Jones R E, Templeton D H 1955 Acta Cryst. 8 847
[4] Jin F, Itoh T, Goto T 1989 J. Phys. Soc. Jpn. 58 2586
[5] Jie W Q 2010 Principle and Technology of Crystal Growth (Beijing: Science Press) p678 (in Chinese) [介万奇 2010 晶体生长原理与技术 (北京: 科学出版社) 第678页]
[6] Oondera T, Hitomi K, Shoji T 2006 IEEE Trans. Nucl. Sci. 53 3055
[7] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese) [靳锡联, 娄世云, 孔德国, 李蕴才, 杜祖亮 2006 55 4809]
[8] Chen X R, Sun L L, Gou Q Q, Ji G F 2009 Chin. Phys. Lett. 26 017101
[9] Liu F Q, Fan X J, Li M K, Li C B, Yin D 2005 Chin. Phys. B 14 2287
[10] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[11] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C Z, Jiang Y 2012 Rare Metals 31 112
[12] Xu L, Tang C Q, Dai L, Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐凌, 唐超群, 戴磊, 唐代海, 马新国 2007 56 1048]
[13] Hou Q Y, Dong H Y, Ma W, Zhao C W 2013 Acta Phys. Sin. 62 157101 (in Chinese) [候清玉, 董红英, 马文, 赵春旺 2013 62 157101]
[14] Kolinko M I 1994 J. Phys.: Condens. Matter 6 183
[15] Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[16] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Paynre M C 2005 Z. Kristallogr. 220 567
[17] Chahed A, Benhelal O, Laksari S, Abbar B, Bouhafs B, Aourag H 2005 Physica B 367 142
[18] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[19] Vanderbih D 1990 Phys. Rev. B 41 7892
[20] Zhang W, Xu Z P, Wang H Y, Chen F H, He C 2013 Acta Phys. Sin. 62 243101 (in Chinese) [张伟, 徐朝鹏, 王海燕, 陈飞鸿, 何畅 2013 62 243101]
[21] Cui X Y, Medvedeva J E, Delley B 2005 Phys. Rev. Lett. 95 256404
[22] Zhang M, Zhang C H, Shen J 2011 Chin. Phys. B 20 017101
[23] Franiv A, Bovgyra O, Savchyn O 2006 Ukr. J. Phys. 51 269
[24] Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
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