Study on Energy Band-gap Calculation of CuGaS2

DOI

10.2991/icmmita-15.2015.173How to use a DOI?

Keywords

CuGaS2; Density Functional Theory; First-principle; Band-gap

Abstract

CuGaS2 as a ternary semiconductor with chalcopyrite structure has a direct bang-gap of 2.43 eV at room temperature corresponding to the wavelength of 0.51 ?m, it is a promising absorption layer for photovoltaic material. In this work, convergence of the plane wave cut-off energy and the K-mesh were carried out based on first-principle of density functional theory, using VASP package. Lattice constants were optimized by convergence parameters, and the energy band-gap under generalized gradient approximation was calculated by setting convergence parameters and optimized lattice constants. The results indicate that CuGaS2 has an energy band-gap of 0.784 eV. The calculating results play a guiding role in doping Ga to CuInS2 to adjust energy band-gap.

Copyright

© 2015, 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  - Liuyang Yu
AU  - Yong Xu
AU  - Kegao Liu
PY  - 2015/11
DA  - 2015/11
TI  - Study on Energy Band-gap Calculation of CuGaS2
BT  - Proceedings of the 2015 3rd International Conference on Machinery, Materials and Information Technology Applications
PB  - Atlantis Press
SP  - 941
EP  - 945
SN  - 2352-538X
UR  - https://doi.org/10.2991/icmmita-15.2015.173
DO  - 10.2991/icmmita-15.2015.173
ID  - Yu2015/11
ER  -