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A study of the electronic, optical and thermal properties for ZnAl 2 Se 4 using the FP‐LAPW method
Author(s) -
Verma Udai Pratap,
Singh Poonam,
Jensen Per
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046389
Subject(s) - band gap , materials science , electronic band structure , bohr model , thermal , direct and indirect band gaps , condensed matter physics , anisotropy , work (physics) , optoelectronics , optics , thermodynamics , physics , quantum mechanics
We have calculated the structural parameters, electronic band structures, density of state plot, optical spectra, and thermal properties of ZnAl 2 Se 4 using the full potential linear augmented wave method. The exchange and correlation potentials were calculated using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE‐GGA) and the GGA modified by Engel–Vosko (EV‐GGA). The results thus obtained are compared with each other and with available experimental data. It has been found that ZnAl 2 Se 4 is a direct wide bandgap semiconductor at ambient conditions ( P = 0, T = 0). With the decreasing volume of the unit cell, both the direct (Γ–Γ) and indirect (Γ–H) energy gaps increase and at a = 10.1 Bohr, they coincide. The energy gaps start decreasing with a further decrease of unit‐cell volume with a change in the nature of the energy bandgap from direct to indirect. The optical properties show a considerable anisotropy, which makes this compound very useful for various linear–nonlinear optical devices. We find in the present work that the effects of temperature and pressure on different thermal parameters are significant and very useful for optimizing crystal growth.