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采用基于密度泛函理论的第一性原理方法, 对具有缺陷型黄铜矿结构的半导体材料AⅡAl2C4Ⅵ(A=Zn, Cd, Hg; C =S, Se)的构型和电子结构进行研究, 并系统考察了各晶体的光学性质. 对于线性光学性质, 五种晶体在红外区和部分可见光区具有良好的透光性能, 其中HgAl2S4和HgAl2Se4晶体具有适中的双折射率. 在非线性光学性质方面, 该类晶体倍频效应较强, 理论预测得到的二阶静态倍频系数均较大(20 pm/V). 体系的倍频效应主要来源于价带顶附近以S/Se 价p轨道为主要成分的能带向含有较多Al/Hg 价p成分的空带之间的跃迁. 通过与已商业化的AgGaC2晶体光学性质的对比, 结果表明HgAl2S4和HgAl2Se4是一类性能优良的红外非线性光学晶体材料.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 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 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 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 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 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 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 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 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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