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Electronic structure of chalcopyrite-type CuAlS2 is analyzed from the band structure and the density of states. Compared with bulk CuAlS2, the effect of doping with Mg and Zn are investigated from the crystal structure, band structure, density of states and electron density difference. The results reveal that Mg and Zn substituting Al both increase the lattice constants and cell volume, yield acceptor states on the top of valence band, providing p-type conductance. CuAlS2 ∶Zn has a slightly larger ionization energy than CuAlS2 ∶Mg, while the former has lower total energy and its crystal structure is more stable.
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Keywords:
- CuAlS2 /
- p-type doping /
- electronic structure /
- band structure
[1] Brik M G 2009 J. Phys.: Condens. Matter 21 485502
[2] Li J, Zhu J 2007 Acta Phys. Sin. 56 574 (in Chinese) [李 健、朱 洁 2007 56 574]
[3] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5991 (in Chinese) [冯 晶、肖 冰、陈敬超 2007 56 5991]
[4] Bhandari R K, Hashimoto Y, Ito K 2004 Jpn. J. Appl. Phys. Ⅰ 43 6890
[5] Kuroki Y, Okamoto T, Takata M, Osada M 2006 Appl. Phys. Lett. 89 221117
[6] Brini R, Schmerber G, Kanzari M, Werckmann J, Rezig B 2009 Thin Solid Films 517 2191
[7] Liu M L, Huang F Q, Chen L D 2008 Key Eng. Mater. 368—372 666
[8] Liu M L, Wang Y M, Huang F Q, Chen L D, Wang W D 2007 Script. Mater. 57 1133
[9] Liu M L, Huang F Q, Chen L D 2008 Script. Mater. 58 1002
[10] Liu M L, Huang F Q, Chen L D, Wang Y M, Wang Y H, Li G F, Zhang Q 2007 Appl. Phys. Lett. 90 072109
[11] Yang M, Wang Y H, Li G F, Shi Z, Zhang Q 2009 J. Vac. Sci. Technol. A 27 1316
[12] Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[13] Brandt G, Rauber A, Schneider J 1973 Solid State Commun. 12 481
[14] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[15] Shirakata S, Chichibu S 1996 J. Appl. Phys. 79 2043
[16] Shay J L, Tell B, Kasper H M, Schiavone H M 1972 Phys. Rev. B 5 5003
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[1] Brik M G 2009 J. Phys.: Condens. Matter 21 485502
[2] Li J, Zhu J 2007 Acta Phys. Sin. 56 574 (in Chinese) [李 健、朱 洁 2007 56 574]
[3] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5991 (in Chinese) [冯 晶、肖 冰、陈敬超 2007 56 5991]
[4] Bhandari R K, Hashimoto Y, Ito K 2004 Jpn. J. Appl. Phys. Ⅰ 43 6890
[5] Kuroki Y, Okamoto T, Takata M, Osada M 2006 Appl. Phys. Lett. 89 221117
[6] Brini R, Schmerber G, Kanzari M, Werckmann J, Rezig B 2009 Thin Solid Films 517 2191
[7] Liu M L, Huang F Q, Chen L D 2008 Key Eng. Mater. 368—372 666
[8] Liu M L, Wang Y M, Huang F Q, Chen L D, Wang W D 2007 Script. Mater. 57 1133
[9] Liu M L, Huang F Q, Chen L D 2008 Script. Mater. 58 1002
[10] Liu M L, Huang F Q, Chen L D, Wang Y M, Wang Y H, Li G F, Zhang Q 2007 Appl. Phys. Lett. 90 072109
[11] Yang M, Wang Y H, Li G F, Shi Z, Zhang Q 2009 J. Vac. Sci. Technol. A 27 1316
[12] Milman V, Winkler B, White J A, Pickard C J, Payne M C, Akhmatskaya E V, Nobes R H 2000 Int. J. Quantum Chem. 77 895
[13] Brandt G, Rauber A, Schneider J 1973 Solid State Commun. 12 481
[14] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[15] Shirakata S, Chichibu S 1996 J. Appl. Phys. 79 2043
[16] Shay J L, Tell B, Kasper H M, Schiavone H M 1972 Phys. Rev. B 5 5003
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