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：
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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.
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页码：705 / 715
页数：10
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