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First-principles calculations of electronic structure, optical and elastic properties of LiGaX2(X=S, Se, Te)

Chen Hai-Chuan Yang Li-Jun

First-principles calculations of electronic structure, optical and elastic properties of LiGaX2(X=S, Se, Te)

Chen Hai-Chuan, Yang Li-Jun
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  • The density of states, electronic structure, optical and elastic properties of LiGaX2 (X=S, Se, Te) are investigated by the first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The results show that the band gaps of LiGaX2 (X=S, Se, Te) are 4.146 eV, 3.301 eV and 2.306 eV, respectively. It can be confirmed that the valence bands are mainly composed of X-np or Ga-4p states. The complex dielectric functions, reflectivity, index of refraction and elastic property are precisely calculated by band structure and density of states. The obtained results are in agreement with the available experimental data.
    [1]

    Leal-Gonzalez J, Melibary S S, Smith A J 1990 Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 46 2017

    [2]

    Isaenko L, Yelisseyev A, Lobanov S, Titov A, Petrov V, Zondy J J, Krinitsin P, Merkulov A, Vedenyapin V, Smirnova J 2003 Cryst. Res. Technol. 38 379

    [3]

    Petrov V, Yelisseev A, Isaenko L, Lobanov S, Titov A, Zondy J J 2004 Appl. Phys. B 78 543

    [4]

    Hoppe R 1965 Bull. Soc. Chim. Fr. 1115

    [5]

    Kish Z Z, Loshchak V V, Peresh E Y, Semrad E E 1989 Inorg. Mater. 25 1658

    [6]

    Kuriyama K, Nozaki T 1981 J. Appl. Phys. 52 6441

    [7]

    Atuchin V V, Isaenko L I, Kesler V G, Lobanov S, Huang H, Lin Z S 2009 Solid State Commun. 149 572

    [8]

    Bai L, Lin Z S, Wang Z Z, Chen C T 2008 J. Appl. Phys. 103 083111

    [9]

    Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Ren Y L 2010 Physica B 405 363

    [10]

    Kosobutsky A V, Basalaev Y M, Poplavnoi A S 2009 Phys. Stat. Sol. B 246 364

    [11]

    Reshak A H, Auluck S, Kityk I V, Douri Y A, Khenata R, Bouhemadou A 2009 Appl. Phys. A 94 315

    [12]

    Isaenko L, Krinitsin P, Vedenyapin V, Yelisseyev A, Merkulov A, Zondy J J, Petrov V 2005 Cryst. Growth Des. 5 1325

    [13]

    Perdew J P, Wang Y 1992 Phys. Rev. B: Condens. Matter 45 13244

    [14]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188

    [15]

    Guan L, Li Q, Zhao Q X, Gao J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624(in Chinese) [关 丽、李 强、赵庆勋、郭建新、周 阳、金利涛、耿 波、刘保亭 2009 物理学报 58 5624] 〖16] Saha S, Sinha T P 2002 Phys. Rev. B: Condens. Matter 62 8828

    [16]

    Cai M Q, Yin Z, Zhang M S 2003 Appl. Phys. Lett. 83 2805

    [17]

    Samantaray C B, Sim H, Hwang H 2005 Appl. Surf. Sci. 250 146

    [18]

    Godby R W, Schluter M, Sham L J 1981 Phys. Rev. B 24 3417

    [19]

    Li L H, Li J Q, Wu L M 2008 J. Solid State Chem. 181 2462

    [20]

    Le L C, Ma X G, Tang H, Wang Y, Li X, Jiang J J 2010 Acta Phys. Sin. 59 1314(in Chinese) [乐伶聪、马新国、唐 豪、王 扬、李 翔、江建军 2010 物理学报 59 1314]

    [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]

    [22]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002(in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]

    [23]

    Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054(in Chinese) [陈 琨、范广涵、章 勇 2008 物理学报 57 1054]

    [24]

    Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Taubner)

    [25]

    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]

    [26]

    Reuss A, Angew Z 1929 Math. Mech. 9 55

    [27]

    Hill R 1952 Proc. Phys. Soc. 65 350

    [28]

    Rodrguez-Hernandez P, Hadj Haffida N, Munoz A 1999 Phys. Stat. Sol. B 211 23

    [29]

    Wu Z J, Hao X F, Liu X J, Meng J. 2007 Phys. Rev. B: Condens. Matter 75 054115

  • [1]

    Leal-Gonzalez J, Melibary S S, Smith A J 1990 Acta Crystallogr. Sect. C: Cryst. Struct. Commun. 46 2017

    [2]

    Isaenko L, Yelisseyev A, Lobanov S, Titov A, Petrov V, Zondy J J, Krinitsin P, Merkulov A, Vedenyapin V, Smirnova J 2003 Cryst. Res. Technol. 38 379

    [3]

    Petrov V, Yelisseev A, Isaenko L, Lobanov S, Titov A, Zondy J J 2004 Appl. Phys. B 78 543

    [4]

    Hoppe R 1965 Bull. Soc. Chim. Fr. 1115

    [5]

    Kish Z Z, Loshchak V V, Peresh E Y, Semrad E E 1989 Inorg. Mater. 25 1658

    [6]

    Kuriyama K, Nozaki T 1981 J. Appl. Phys. 52 6441

    [7]

    Atuchin V V, Isaenko L I, Kesler V G, Lobanov S, Huang H, Lin Z S 2009 Solid State Commun. 149 572

    [8]

    Bai L, Lin Z S, Wang Z Z, Chen C T 2008 J. Appl. Phys. 103 083111

    [9]

    Ma T H, Yang C H, Xie Y, Sun L, Lv W Q, Wang R, Ren Y L 2010 Physica B 405 363

    [10]

    Kosobutsky A V, Basalaev Y M, Poplavnoi A S 2009 Phys. Stat. Sol. B 246 364

    [11]

    Reshak A H, Auluck S, Kityk I V, Douri Y A, Khenata R, Bouhemadou A 2009 Appl. Phys. A 94 315

    [12]

    Isaenko L, Krinitsin P, Vedenyapin V, Yelisseyev A, Merkulov A, Zondy J J, Petrov V 2005 Cryst. Growth Des. 5 1325

    [13]

    Perdew J P, Wang Y 1992 Phys. Rev. B: Condens. Matter 45 13244

    [14]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188

    [15]

    Guan L, Li Q, Zhao Q X, Gao J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624(in Chinese) [关 丽、李 强、赵庆勋、郭建新、周 阳、金利涛、耿 波、刘保亭 2009 物理学报 58 5624] 〖16] Saha S, Sinha T P 2002 Phys. Rev. B: Condens. Matter 62 8828

    [16]

    Cai M Q, Yin Z, Zhang M S 2003 Appl. Phys. Lett. 83 2805

    [17]

    Samantaray C B, Sim H, Hwang H 2005 Appl. Surf. Sci. 250 146

    [18]

    Godby R W, Schluter M, Sham L J 1981 Phys. Rev. B 24 3417

    [19]

    Li L H, Li J Q, Wu L M 2008 J. Solid State Chem. 181 2462

    [20]

    Le L C, Ma X G, Tang H, Wang Y, Li X, Jiang J J 2010 Acta Phys. Sin. 59 1314(in Chinese) [乐伶聪、马新国、唐 豪、王 扬、李 翔、江建军 2010 物理学报 59 1314]

    [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]

    [22]

    Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002(in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]

    [23]

    Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054(in Chinese) [陈 琨、范广涵、章 勇 2008 物理学报 57 1054]

    [24]

    Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Taubner)

    [25]

    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]

    [26]

    Reuss A, Angew Z 1929 Math. Mech. 9 55

    [27]

    Hill R 1952 Proc. Phys. Soc. 65 350

    [28]

    Rodrguez-Hernandez P, Hadj Haffida N, Munoz A 1999 Phys. Stat. Sol. B 211 23

    [29]

    Wu Z J, Hao X F, Liu X J, Meng J. 2007 Phys. Rev. B: Condens. Matter 75 054115

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  • Received Date:  04 November 2009
  • Accepted Date:  21 April 2010
  • Published Online:  15 January 2011

First-principles calculations of electronic structure, optical and elastic properties of LiGaX2(X=S, Se, Te)

  • 1. (1)College of Electrical Engineering and Information Technology, Xihua University, Chengdu 610039, China;College of Electronics and Information Engineering, Sichuan University, Chengdu 610064, China; (2)College of Electronics and Information Engineering, Sichuan University, Chengdu 610064, China

Abstract: The density of states, electronic structure, optical and elastic properties of LiGaX2 (X=S, Se, Te) are investigated by the first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The results show that the band gaps of LiGaX2 (X=S, Se, Te) are 4.146 eV, 3.301 eV and 2.306 eV, respectively. It can be confirmed that the valence bands are mainly composed of X-np or Ga-4p states. The complex dielectric functions, reflectivity, index of refraction and elastic property are precisely calculated by band structure and density of states. The obtained results are in agreement with the available experimental data.

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