Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 72, Issue 12, Pages 1414-1418Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2011.08.013
Keywords
Semiconductors; Ab-initio calculations; Electronic structure; Optical properties; Crystal structure
Funding
- MPCST, Bhopal [1928/CST/RD/08]
- UGC, New Delhi [36-124/2008 (SR)]
- Deutsche Forschungsgemeinschaft (DFG)
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The structural, electronic and optical properties of HgAl2Se4 are investigated using the full potential linear augmented plane wave method based on density functional theory. The calculated structural parameters using LDA are in excellent agreement with the available experimental result. The obtained energy band gap (2.24 eV) using EV-GGA approximation is in excellent agreement with experimental data (2.20 eV). Variation in the energy band gap as a function of the unit cell lattice parameter has been studied. The optical properties show a considerable anisotropy, which makes this compound very useful for various linear-nonlinear optical devices. (C) 2011 Elsevier Ltd. All rights reserved.
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