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The electronic and optical properties of the defect chalcopyrite XGa2S4 (X=Zn, Cd, Hg) compounds are studied based on the first-principle calculations. Its structural properties are consistent with the earlier experimental and theoretical results, and its electronic and optical properties are discussed in detail in this paper. The results indicate that the three compounds described hare exhibit an anisotropic behaviour in the intermediate energy range (4 eV10 eV), and an isotropic behaviour in the low(4 eV) or high(10 eV) energy range. The refractive index curves of ZnGa2S4 and HgGa2S4 have an inflection point at the plasma frequency p, and their reflectivity reaches a maximal value at p and then declines sharply. Moreover, the calculated optical properties indicate that these compounds can serve as shielding and detecting devices for ultraviolet radiation.
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Keywords:
- defect chalcopyrite structure /
- electronic structure /
- optical properties /
- first-principles calculation
[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Ouahrani T, Reshak A H, Khenata R, Amrani B, Mebrouki M, Otero-de-la-Roza A, Luaña V 2010 J. Solid State Chem. 183 46
[3] Fuentes-Cabrera M 2001 J. Phys.: Condens. Matter 13 10117
[4] Sasaki M, Ozaki S, Adachi S 2005 Phys. Rev. B 72 045218
[5] Ozaki S, Muto K, Adachi S 2003 J. Phys. Chem. Solids 64 1935
[6] Manjón F J, Gomis O, Rodríguez-Hernández P, Pérez-González E, Muñoz A, Errandonea D, Ruiz-Fuertes J, Segura A, Fuentes-Cabrera M, Tiginyanu I M, Ursaki V V 2010 Phys. Rev. B 81 195201
[7] Jing X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[8] Jing X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[9] Chen D, Xiao H Y, Jia W, Chen H, Zhou H G, Li Y, Ding K N, Zhang Y F 2012 Acta Phys. Sin. 61 127103 (in Chinese) [陈懂, 肖河阳, 加伟, 陈虹, 周和根, 李奕, 丁开宁, 章永凡 2012 物理学报 61 127103]
[10] Ma S H, Jiao Z Y, Zhang X Z 2012 J. Mater. Sci. 47 3849
[11] Jiao Z Y, Guo Y L, Zhang X Z, Ma S H 2012 Chin. Phys. B 21 123101
[12] Hahn H, Frank G, Klinger W, Störger A D Störger G 1955 Z. Anorg. Allg. Chem. 279 241
[13] Kim H G, Kim W T 1990 Phys. Rev. B 41 8541
[14] Popovich N I, Dovgoshei N I, Kacher I E1998 Tech. Phys. Lett. 24 242
[15] Syrbu N N, Tezlevan V E 1995 Physica B 210 43
[16] Suslikov L M, Gadmashi Z P, Kovach D S, Slivka V Y 1982 Opt. Spectrosc. (U.S.S.R.) 53 283
[17] Samanta L K, Ghosh D K, Ghosh P S 1989 Phys. Rev. B 39 10261
[18] Ursaki V V, Ricci P C, Tiginyanu I M, Anedda A, Syrbu N N, Tezlevan V E 2002 J. Phys. Chem. Solids 63 1823
[19] Haeuseler H, Wäschenbach G, Lutz H D 1985 Phys. Stat. Sol. (B) 129 549
[20] Huang S P, Wu D S, Li X D, Lan Y Z, Zhang H, Gong Y J, Li F F, Shen J, Cheng W D 2005 Chin. Phys. 14 1631
[21] Mori-Sánchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401
[22] Saha S, Sinha T P, Mookerjee A 2000 Phys. Rev. B 62 8828
[23] Godby R W, Schlter M and Sham L J 1988 Phys. Rev. B 37 10159
[24] Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390
[25] Fox M, 2001 Optical Properties of Solids (New York: Oxford University Press) p143
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[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Ouahrani T, Reshak A H, Khenata R, Amrani B, Mebrouki M, Otero-de-la-Roza A, Luaña V 2010 J. Solid State Chem. 183 46
[3] Fuentes-Cabrera M 2001 J. Phys.: Condens. Matter 13 10117
[4] Sasaki M, Ozaki S, Adachi S 2005 Phys. Rev. B 72 045218
[5] Ozaki S, Muto K, Adachi S 2003 J. Phys. Chem. Solids 64 1935
[6] Manjón F J, Gomis O, Rodríguez-Hernández P, Pérez-González E, Muñoz A, Errandonea D, Ruiz-Fuertes J, Segura A, Fuentes-Cabrera M, Tiginyanu I M, Ursaki V V 2010 Phys. Rev. B 81 195201
[7] Jing X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[8] Jing X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[9] Chen D, Xiao H Y, Jia W, Chen H, Zhou H G, Li Y, Ding K N, Zhang Y F 2012 Acta Phys. Sin. 61 127103 (in Chinese) [陈懂, 肖河阳, 加伟, 陈虹, 周和根, 李奕, 丁开宁, 章永凡 2012 物理学报 61 127103]
[10] Ma S H, Jiao Z Y, Zhang X Z 2012 J. Mater. Sci. 47 3849
[11] Jiao Z Y, Guo Y L, Zhang X Z, Ma S H 2012 Chin. Phys. B 21 123101
[12] Hahn H, Frank G, Klinger W, Störger A D Störger G 1955 Z. Anorg. Allg. Chem. 279 241
[13] Kim H G, Kim W T 1990 Phys. Rev. B 41 8541
[14] Popovich N I, Dovgoshei N I, Kacher I E1998 Tech. Phys. Lett. 24 242
[15] Syrbu N N, Tezlevan V E 1995 Physica B 210 43
[16] Suslikov L M, Gadmashi Z P, Kovach D S, Slivka V Y 1982 Opt. Spectrosc. (U.S.S.R.) 53 283
[17] Samanta L K, Ghosh D K, Ghosh P S 1989 Phys. Rev. B 39 10261
[18] Ursaki V V, Ricci P C, Tiginyanu I M, Anedda A, Syrbu N N, Tezlevan V E 2002 J. Phys. Chem. Solids 63 1823
[19] Haeuseler H, Wäschenbach G, Lutz H D 1985 Phys. Stat. Sol. (B) 129 549
[20] Huang S P, Wu D S, Li X D, Lan Y Z, Zhang H, Gong Y J, Li F F, Shen J, Cheng W D 2005 Chin. Phys. 14 1631
[21] Mori-Sánchez P, Cohen A J, Yang W 2008 Phys. Rev. Lett. 100 146401
[22] Saha S, Sinha T P, Mookerjee A 2000 Phys. Rev. B 62 8828
[23] Godby R W, Schlter M and Sham L J 1988 Phys. Rev. B 37 10159
[24] Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390
[25] Fox M, 2001 Optical Properties of Solids (New York: Oxford University Press) p143
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