Band Gap Engineering of Cu2-II-IV-VI4 Quaternary Semiconductors Using PBE-GGA, TB-mBJ and mBJ+U Potentials

J. Bhavani¹ , Rita John²

Section:Research Paper, Product Type: Isroset-Journal
Vol.7 , Issue.1 , pp.65-75, Feb-2019

CrossRef-DOI:   https://doi.org/10.26438/ijsrpas/v7i1.6575

Online published on Feb 28, 2019

Copyright © J. Bhavani, Rita John . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
The structural and electronic properties of Cu2ZnGeX4 (X = S, Se and Te) with a tetrahedral coordinated stannite structure have been investigated using first-principles calculations. The optimized lattice constants, anion displacement u, tetragonal distortion parameter η, band gap, density of states and bulk modulus values are reported. The modified Becke-Johnson exchange potential (TB-mBJ), is used to calculate the electronic properties of Cu based quaternary semiconductors Cu2ZnGeX4 (X = S, Se and Te) and thus the results for the band gap and other electronic properties such as Total Density of States (TDOS) and Partial Density of States (PDOS) are analyzed in detail. Also the results obtained using TB-mBJ potential are compared with the standard local density and generalized gradient approximation (GGA). Even though the comparison of results shows that the results obtained by TB-mBJ are still underestimating the experimental results. This explains the inadequacy of mBJ potential for semiconductors with strongly delocalized d electrons. Thus in this paper an on-site Coulomb U is incorporated within mBJ potential (mBJ + U) which leads to a better description of the pd hybridization and therefore the band gap which is very much comparable with the experimental results.

Key-Words / Index Term :
Cu2-II-IV-VI4(X = S, Se and Te), Band Structure, TB-mBJ potential, mBJ+U, Cu-based semiconductor, importance of d-orbitals.

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