Density Functional Theoretical Calculations for Evaluation of Electronic Properties of Silicon

Abstract

In the current work, we present a study on the structural and electronic properties of Silicon, using density
functional theoretical calculations performed using the local density approximation (LDA) and the PBE generalized
gradient approximations for the exchange-correlation functional by density functional theory based QUANTUM
ESPRESSO. The lattice parameter of the structure was obtained by total energy minimization of the crystal. The
equilibrium lattice constant for Silicon agrees well with the experimental result. The obtained band structure
calculations suggest that the Silicon semiconductor is an indirect band gap semiconductor. The density of states and
charge density studies were also performed for silicon to understand the nature of bonding.