Energy Band Structure Studies Of Zinc-Blende GaAs and InAs

Abstract

A self-consistent calculation of the structural and electronic properties of zinc blende GaAs and InAs has been carried out. The calculations were done using the full potential-linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). The exchange-correlation energy used is the generalized gradient approximation as parameterized by Perdew-Burke and Ernzerhof (PBEGGA). Energy band structures, density of states and structural parameters of all the compounds are presented and discussed in context with available theoretical and experimental studies. Our results show that the energy band gaps of the semiconductors are underestimated. But overall our results show reasonable agreement with previous results even though sufficient experimental results are not available for more realistic comparison.