First-Principles Calculations on Electronic and Elastic Properties of Cuins2 Andcuinse2 at Ambient Pressure

DOI

10.2991/meici-17.2017.38How to use a DOI?

Keywords

First-principles calculation; Energy band structure; Elastic coefficient; Debye temperature

Abstract

An investigation on energy band structures, density of states, elastic coefficients and Debye temperature of CuInS2 and CuInSe2 at ambient pressure were conducted via first-principles calculations based on density functional theory (DFT). The results show that CuInS2 and CuInSe2 are direct band gap semiconductor. The valence bands and conduction bands are mainly comes from the contributions of the p and d electrons. Moreover, the calculated results of elastic coefficients indicate that the tetragonal structures of CuInS2 and CuInSe2 are mechanically stable at ambient pressure, and their Debye temperatures are 339 K and 425 K, respectively.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Chunjie Wang
AU  - Xue Li
AU  - Yue Wang
PY  - 2017/10
DA  - 2017/10
TI  - First-Principles Calculations on Electronic and Elastic Properties of Cuins2 Andcuinse2 at Ambient Pressure
BT  - Proceedings of the 7th International Conference on Management, Education, Information and Control (MEICI 2017)
PB  - Atlantis Press
SP  - 176
EP  - 180
SN  - 1951-6851
UR  - https://doi.org/10.2991/meici-17.2017.38
DO  - 10.2991/meici-17.2017.38
ID  - Wang2017/10
ER  -