Vu, T.V. and Lavrentyev, A.A. and Gabrelian, B.V. and Pham, K.D. and Nguyen, C.V. and Tran, K.C. and Luong, H.L. and Batouche, M. and Parasyuk, O.V. and Khyzhun, O.Y. (2019) Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study. Journal of Electronic Materials, 48 (1). pp. 705-715. ISSN 3615235
Electronic, Optical and Elastic Properties of Cu2CdGeSe4 A First-Principles Study.pdf
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Abstract
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. © 2018, The Minerals, Metals & Materials Society.
| Item Type: | Article |
|---|---|
| Divisions: | Faculties > Faculty of Mechanical Engineering |
| Identification Number: | 10.1007/s11664-018-6781-9 |
| Uncontrolled Keywords: | Absorption spectroscopy; Cadmium compounds; Calculations; Copper compounds; Elasticity; Electronic properties; Electronic structure; Germanium compounds; Optical materials; Selenium compounds; Ab initio calculations; Absorbed photons; Absorption co-efficient; Augmented plane waves; Corrected parameters; Elastic properties; First-principles study; Reliable results; Optical properties |
| Additional Information: | Language of original document: English. |
| URI: | http://eprints.lqdtu.edu.vn/id/eprint/9396 |
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