Determination of the Energy Band Gap of Silicon Using Quantum Simulation for Photovoltaic Applications
Published: 2019-12-06
Page: 530-535
Issue: 2019 - Volume 2 [Issue 4]
M. A. Bilya *
Department of Physics, Faculty of Natural and Applied Sciences, Nasarawa State University, Keffi, Nigeria.
M. U. Sarki
Department of Physics, Faculty of Natural and Applied Sciences, Nasarawa State University, Keffi, Nigeria.
A. A. Mundi
Department of Physics, Faculty of Natural and Applied Sciences, Nasarawa State University, Keffi, Nigeria.
*Author to whom correspondence should be addressed.
Abstract
This research deals with the study of the band structure, and density of state of silicon, using the first-principles pseudopotential method, based on the density functional theory (DFT) and the plane-wave method as implemented into Quantum Espresso (this is an open source software for Research of the Electronic Structure, Simulations, and Optimizations of materials) package. The value of the band gap found ranges between -0.2 to +0.6 eV. From the DOS graph we can observe the peaks from – 3.0 eV to – 3.5eV, and 5.50eV to 7.5eV for Si Material.
Keywords: DOS, energy band-gap, photovoltaic, pseudopotential, quantum simulation.