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First-principles density functional calculations are performed to study the geometries, the electronic and the optical properties of AⅡAl2C4Ⅵ (A =Zn, Cd, Hg; C = S, Se) semiconductors each with a defect chalcopyrite structure. For the linear optical properties, five compounds show good transmissions of light in the IR and part of visible regions, and among them HgAl2S4 and HgAl2Se4 possess moderate birefringences. For the nonlinear optical properties, the strong second harmonic generation (SHG) response can be expected for these crystals, and the large static SHG coefficients ( 20 pm/V) are predicted in this work. The SHG response of AⅡAl2C4Ⅵ semiconductors can be attributed to the transitions from the bands near the top of valence band which are derived from S/Se p states to the unoccupied bands that are contributed by p states of Al and Hg atoms. By comparing with the optical properties of the commercialized AgGaC2 crystals, our results indicate that HgAl2S4 and HgAl2Se4 compounds are good candidates for the second-order nonlinear optical crystals in the IR region.
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Keywords:
- defect chalcopyrite structure /
- density functional theory /
- band structure /
- optical property
[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Radautsan S I, Tiginyanu I M 1993 Jpn. J. Appl. Phys. 32 5
[3] Joshia N V, Luengo J, Vera F 2007 Mater. Lett. 61 1926
[4] Levine B F, Bethea C G, Kasper H M, Thiel F A 1976 IEEE J. QE-10 367
[5] Zeng Y Z, Huang M C 2005 Acta Phys. Sin. 54 1750 (in Chinese) [曾永志, 黄美纯 2005 物理学报 54 1750]
[6] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]
[7] Wan W J, Yao R H, Geng K W 2011 Acta Phys. Sin. 60 067103 (in Chinese) [万文坚, 姚若何, 耿魁伟 2011 物理学报 60 067103]
[8] Xu C M, Sun Y, Li F Y, Zhang L, Xue Y M, He Q, Liu H T 2007 Chin. Phys. 16 788
[9] Jiang X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[10] Mishra S, Ganguli B 2011 J. Solid. State. Chem. 184 1614
[11] Verma U P, Singh P, Jensen P 2011 Phys. Status Solidi B 248 1682
[12] Jiang X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[13] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[14] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Tributsch H Z 1977 Naturforsch A 32A 972
[17] Lin Z S, Wang Z Z, Chen C T, Li M X 2001 Acta Phys. Sin. 50 1145 (in Chinese) [林哲帅, 王志中, 陈创天, 李明宪 2001 物理学报 50 1145]
[18] Aversa C, Sipe J E 1995 Phys. Rev. B 52 14636
[19] Rashkeev S N, Lambrecht W R. L, Segall B 1998 Phys. Rev. B 57 3905.
[20] Ni B L, Zhou H G, Jian J Q, Li Y, Zhang Y F 2010 Acta Phys. Chim. Sin. 26 3052 (in Chinese) [倪碧莲, 周和根, 姜俊全, 李奕, 章永凡 2010 物理化学学报 26 3052]
[21] Huang Y Z, Wu L M, Wu X T, Li L H, Chen L, Zhang Y F 2010 J. Am. Chem. Soc. 132 12788
[22] Krauss G, Kraemer V, Eifler A, Riede V, Wenger S 1997 Crystal Research and Technology 32(2) 223
[23] Georgobiani A N, Radautsan S I, Tiginyanu M 1985 Sov. Phys. Semicond. 19 121
[24] Schwer H, Kraemer V, 1990 Zeitschrift für Kristallographie 190 103
[25] Schwer H, Kraemer V 1991 Zeitschrift für Kristallographie 194 121
[26] Hahn H, Frank G, Klingler W, Stoerger A D, Stoerger G 1955 Zeitschrift fuer Anorganische und Allgemeine Chemie 279 241
[27] Hyun S C, Kim C D, Choe S H, Jin M S, Lee C I, Goh J M, Oh S K, Song H J, Kim W T 2000 Journal of the Korean Physical Society 37 295
[28] Krauä G, Krämer V, Eifler A, Reide V, Wenger S 1997 Cryst. Res. Technol. 32 223
[29] Levine B F, Bethea C G, Kasper H M 1974 IEEE J. Quantum Electron. QE-10 904
[30] Rashkeev S N, Lambrecht W R L 2001 Phys. Rev. B 63 165
[31] Basikov V V, Pivovarov O N, Skokov Y V, Skrebneva O V, Trotsenko N K 1975 Kvantovaya Elektron 2 618
[32] Byer R L, Choy M M, Herbst R L, Cgemla D S, Feigelson R S 1974 Appl. Phys. Lett. 24 65
[33] Dmitriev V G, Gurzadyan G G, Nikogosyan D 1991 Handbook of Nonlinear Optical Crystals (Berlin : Springer-Verlag) p132
[34] David R L 2002 Handbook of Chemistry and Physics (Vol.12) (Boca Raton: CRC Press LLC) p169
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[1] Georgobiani A N, Radautsan S I, Tiginyanu I M 1985 Sov. Phys. Semicond. 19 121
[2] Radautsan S I, Tiginyanu I M 1993 Jpn. J. Appl. Phys. 32 5
[3] Joshia N V, Luengo J, Vera F 2007 Mater. Lett. 61 1926
[4] Levine B F, Bethea C G, Kasper H M, Thiel F A 1976 IEEE J. QE-10 367
[5] Zeng Y Z, Huang M C 2005 Acta Phys. Sin. 54 1750 (in Chinese) [曾永志, 黄美纯 2005 物理学报 54 1750]
[6] Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]
[7] Wan W J, Yao R H, Geng K W 2011 Acta Phys. Sin. 60 067103 (in Chinese) [万文坚, 姚若何, 耿魁伟 2011 物理学报 60 067103]
[8] Xu C M, Sun Y, Li F Y, Zhang L, Xue Y M, He Q, Liu H T 2007 Chin. Phys. 16 788
[9] Jiang X S, Lambrecht W R L 2004 Phys. Rev. B 69 035201
[10] Mishra S, Ganguli B 2011 J. Solid. State. Chem. 184 1614
[11] Verma U P, Singh P, Jensen P 2011 Phys. Status Solidi B 248 1682
[12] Jiang X S, Yan Y C, Yuan S M, Mi S, Niu Z G, Liang J Q 2010 Chin. Phys. B 19 107104
[13] Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[14] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[15] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16] Tributsch H Z 1977 Naturforsch A 32A 972
[17] Lin Z S, Wang Z Z, Chen C T, Li M X 2001 Acta Phys. Sin. 50 1145 (in Chinese) [林哲帅, 王志中, 陈创天, 李明宪 2001 物理学报 50 1145]
[18] Aversa C, Sipe J E 1995 Phys. Rev. B 52 14636
[19] Rashkeev S N, Lambrecht W R. L, Segall B 1998 Phys. Rev. B 57 3905.
[20] Ni B L, Zhou H G, Jian J Q, Li Y, Zhang Y F 2010 Acta Phys. Chim. Sin. 26 3052 (in Chinese) [倪碧莲, 周和根, 姜俊全, 李奕, 章永凡 2010 物理化学学报 26 3052]
[21] Huang Y Z, Wu L M, Wu X T, Li L H, Chen L, Zhang Y F 2010 J. Am. Chem. Soc. 132 12788
[22] Krauss G, Kraemer V, Eifler A, Riede V, Wenger S 1997 Crystal Research and Technology 32(2) 223
[23] Georgobiani A N, Radautsan S I, Tiginyanu M 1985 Sov. Phys. Semicond. 19 121
[24] Schwer H, Kraemer V, 1990 Zeitschrift für Kristallographie 190 103
[25] Schwer H, Kraemer V 1991 Zeitschrift für Kristallographie 194 121
[26] Hahn H, Frank G, Klingler W, Stoerger A D, Stoerger G 1955 Zeitschrift fuer Anorganische und Allgemeine Chemie 279 241
[27] Hyun S C, Kim C D, Choe S H, Jin M S, Lee C I, Goh J M, Oh S K, Song H J, Kim W T 2000 Journal of the Korean Physical Society 37 295
[28] Krauä G, Krämer V, Eifler A, Reide V, Wenger S 1997 Cryst. Res. Technol. 32 223
[29] Levine B F, Bethea C G, Kasper H M 1974 IEEE J. Quantum Electron. QE-10 904
[30] Rashkeev S N, Lambrecht W R L 2001 Phys. Rev. B 63 165
[31] Basikov V V, Pivovarov O N, Skokov Y V, Skrebneva O V, Trotsenko N K 1975 Kvantovaya Elektron 2 618
[32] Byer R L, Choy M M, Herbst R L, Cgemla D S, Feigelson R S 1974 Appl. Phys. Lett. 24 65
[33] Dmitriev V G, Gurzadyan G G, Nikogosyan D 1991 Handbook of Nonlinear Optical Crystals (Berlin : Springer-Verlag) p132
[34] David R L 2002 Handbook of Chemistry and Physics (Vol.12) (Boca Raton: CRC Press LLC) p169
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