Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study

被引：0
|
作者：
Tuan V. Vu
A. A. Lavrentyev
B. V. Gabrelian
Khang D. Pham
Chuong V. Nguyen
Khanh C. Tran
Hai L. Luong
M. Batouche
O. V. Parasyuk
O. Y. Khyzhun
机构：
[1] Ton Duc Thang University,Division of Computational Physics, Institute for Computational Science
[2] Ton Duc Thang University,Faculty of Electrical & Electronics Engineering
[3] Don State Technical University,Department of Electrical Engineering and Electronics
[4] Don State Technical University,Department of Computational Technique and Automated System Software
[5] Le Quy Don Technical University,Department of Materials Science and Engineering
[6] University of Science,Faculty of Materials Science and Technology
[7] Vietnam National University Ho Chi Minh City,Department of Physics
[8] Ho Chi Minh City University of Education,Laboratoire de Physique Quantique et de Modélisation Mathématique
[9] Université de Mascara,Department of Inorganic and Physical Chemistry
[10] Lesya Ukrainka Eastern European National University,Frantsevych Institute for Problems of Materials Science
[11] National Academy of Sciences of Ukraine,undefined
来源：
Journal of Electronic Materials | 2019年 / 48卷
关键词：
Optical materials; calculations; electronic structure; optical properties; elastic properties;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Using the augmented plane wave + local orbitals method with different approximation functionals, we investigate systematically the electronic, optical and elastic properties of stannite-type Cu2CdGeSe4. Among different approximation functionals, the modified Becke–Johnson (mBJ) potential with Hubbard-corrected parameter U (mBJ + U) gives the most reliable results on the electronic properties of Cu2CdGeSe4 in comparison with the experimental data. Elastic modulus, elastic constants and the Poisson’s ratio of Cu2CdGeSe4 were calculated using the Elastic software package. Optical properties such as wide spectrum of absorbed photon energy, namely 1.3–27.2 eV, high absorption coefficient (above 104 cm−1) and optical anisotropy suggest the application of Cu2CdGeSe4 in solar cells.
引用
收藏
页码：705 / 715
页数：10
相关论文
共 50 条
  • [31] First-principles study on structural, electronic, and elastic properties of SrFCl
    Guzel, Y.
    Ozturk, H.
    Kurkcu, C.
    Yamcicier, C.
    INDIAN JOURNAL OF PHYSICS, 2023, 97 (09) : 2685 - 2692
  • [32] First-principles study of electronic and elastic properties of EuCd and GdCd
    Pagare, Gitanjali
    Devi, Hansa
    Chouhan, Sunil Singh
    Sanyal, Sankar P.
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 92 : 178 - 184
  • [33] First-principles study of structural, elastic and electronic properties of α-, β- and γ-graphyne
    Ruiz Puigdollers, Antonio
    Alonso, Gerard
    Gamallo, Pablo
    CARBON, 2016, 96 : 879 - 887
  • [34] First-principles study on structural, electronic, and elastic properties of SrFCl
    Y. Güzel
    H. Öztürk
    C. Kürkçü
    Ç. Yamçıçıer
    Indian Journal of Physics, 2023, 97 : 2685 - 2692
  • [35] Structural, electronic, and elastic properties of CuFeS2: first-principles study
    Meng Zhou
    Xiang Gao
    Yan Cheng
    Xiangrong Chen
    Lingcang Cai
    Applied Physics A, 2015, 118 : 1145 - 1152
  • [36] First-principles study on the structural, elastic, and electronic properties of γ-LiAlO2
    Wu, S. Q.
    Hou, Z. F.
    Zhu, Z. Z.
    COMPUTATIONAL MATERIALS SCIENCE, 2009, 46 (01) : 221 - 224
  • [37] Structural, electronic, and elastic properties of CuFeS2: first-principles study
    Zhou, Meng
    Gao, Xiang
    Cheng, Yan
    Chen, Xiangrong
    Cai, Lingcang
    APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2015, 118 (03): : 1145 - 1152
  • [38] First-principles study on the elastic properties of Cu2GeSe3
    Shao, Hezhu
    Tan, Xiaojian
    Jiang, Jun
    Jiang, Haochuan
    EPL, 2016, 113 (02)
  • [39] First-principles study of structural, dynamical, elastic, electronic, optical, and thermodynamic properties of Na2ZnSnS4 compound
    Akil, Zoheir
    Zemouli, Mostefa
    Boutaleb, Habib
    Amara, Kadda
    Khelfaoui, Friha
    Elkeurti, Mohammed
    CANADIAN JOURNAL OF PHYSICS, 2022, 100 (09) : 405 - 422
  • [40] First-principles study on the elastic and electronic properties of 2H-CuGaO2
    Liu, WenTing
    Liu, ZhengTang
    ADVANCED RESEARCH IN MATERIAL SCIENCE AND MECHANICAL ENGINEERING, PTS 1 AND 2, 2014, 446-447 : 3 - +
12345