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First principles study on the electronic structures and optical properties of Na2Ge2Se5

Cheng Xu-Dong Wu Hai-Xin Tang Xiao-Lu Wang Zhen-You Xiao Rui-Chun Huang Chang-Bao Ni You-Bao

First principles study on the electronic structures and optical properties of Na2Ge2Se5

Cheng Xu-Dong, Wu Hai-Xin, Tang Xiao-Lu, Wang Zhen-You, Xiao Rui-Chun, Huang Chang-Bao, Ni You-Bao
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  • 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.
    [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

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    Gitzendanner R L, Disalvo F J 199Eisenmann B6 Inorg. Chem. 35 2623

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    [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 物理学报 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 物理学报 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 物理学报 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 物理学报 59 2016]

  • [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 物理学报 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 物理学报 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 物理学报 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 物理学报 59 2016]

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  • Received Date:  17 February 2014
  • Accepted Date:  05 May 2014
  • Published Online:  20 September 2014

First principles study on the electronic structures and optical properties of Na2Ge2Se5

  • 1. Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031, China;
  • 2. University of Chinese Academy of Sciences, Beijing 100049, China

Abstract: 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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