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Na2Ge2Se5是一种优异的红外非线性晶体材料. 采用基于第一性原理的密度泛函理论赝势平面波方法对Na2Ge2Se5进行结构优化，并以此为基础计算研究了Na2Ge2Se5 的电子结构和光学性质. 结果表明：Na2Ge2Se5是宽禁带间接带隙半导体，价带至导带的电子跃迁主要来自于Ge和Se的4s，4p态；Na对光学性质的贡献较小，Ge 和Se之间的相互耦合作用决定了Na2Ge2Se5的光学性质；该晶体在紫外区有强烈的反射和吸收，静态折射率为2.133，双折射率值适中，为0.145. 理论计算结果表明，Na2Ge2Se5 是一种性能优良的红外非线性光学晶体材料.The optimized crystal structure, electronic structure and optical properties of Na2Ge2Se5, an excellent nonlinear crystal, are investigated by using pseudo-potential plane-wave method based on the first principles. The band structure, density of states, bond population, dielectric function, reflection spectrum, absorption spectrum, and codex refractive index of optimized structure of Na2Ge2Se5 are calculated. The results indicate that Na2Ge2Se5 is indirect wide-band semiconductor. The electronic transitions are mainly composed of Ge-4s, Ge-4p, Se-4s and Se-4p. The optical properties are determined by the interaction between Ge and Se, while Na contributes little. The reflectance spectrum and absorption spectrum indicate that there is strong absorption to ultraviolet radiation and static refractive index is 2.133. Na2Ge2Se5 possesses moderate birefringence. The results indicate that Na2Ge2Se5 is a good candidate for the optical crystals in the infrared region.
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Keywords:
- Na2Ge2Se5 /
- electronic structure /
- optical properties /
- first-principles
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[18] Tributsch H 1977 Z. Naturforsch. A: Phys. Sci. 32 972
[19] Yang C Y, Zhang R, Zhang L M, Ke X W 2012 Acta Phys. Sin. 61 077702(in Chinese)[杨春燕, 张蓉, 张利民, 可祥伟 2012 61 077702]
[20] 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]
[21] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016(in Chinese)[李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 59 2016]
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[1] Kanatzidis M G, Sutorik A C 1995 Prog. Inorg. Chem. 43 151
[2] Pell M A, Ibers J A 1997 Chem. Ber. 130 1
[3] Ishihara Y, Nakada I 1982 Solid State Commun. 42 579
[4] Gitzendanner R L, Disalvo F J 199Eisenmann B6 Inorg. Chem. 35 2623
[5] Disalvo F J 1976 Surf. Sci. 58 297
[6] Harris S, Chianelli R R 1984 J. Catal. 86 400
[7] Chung I, Song J H, Jang J I, Freeman A J, Kanatzidis M G 2012 J. Solid State Chem. 195 161
[8] Eisenmann B, Hansa J, Schäfer H 1984 Rev. Chim. Miner. 21 817
[9] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[10] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[11] Godby R, Schlter M, Sham L J 1988 Phys. Rev. B 37 10159
[12] Hybertsen M, Louie S 1985 Phys. Rev. Lett. 55 1418
[13] Hybertsen M, Louie S 1986 Phys. Rev. B 34 5390
[14] Seidl A, Gorling A, Vogl P, Majewski J A, Levy M 1996 Phys. Rev. B 53 3764
[15] Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[16] Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145(in Chinese)[刘娜娜, 宋仁伯, 孙翰英, 杜大伟 2008 57 7145]
[17] Huang K 2002 Solid Physics (Beijing: Higher Education Press) p439 (in Chinese)[黄昆 2002 固体物理学 (北京: 高等教育出版社) 第439页
[18] Tributsch H 1977 Z. Naturforsch. A: Phys. Sci. 32 972
[19] Yang C Y, Zhang R, Zhang L M, Ke X W 2012 Acta Phys. Sin. 61 077702(in Chinese)[杨春燕, 张蓉, 张利民, 可祥伟 2012 61 077702]
[20] 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]
[21] Li X Z, Xie Q, Chen Q, Zhao F J, Cui D M 2010 Acta Phys. Sin. 59 2016(in Chinese)[李旭珍, 谢泉, 陈茜, 赵凤娟, 崔冬萌 2010 59 2016]
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