Author : Lavanya Kunduru and S.C.R. Roshan

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.

Keywords: Quantum Espresso, electronic structure, Band Gap, density functional theory

Article published in International Journal of Current Engineering and Technology, Vol.6, No.3 (June-2016)