First - Principle Electronic Structure Calculations of Selected Crystalline Solid Materials

Abstract

This thesis target is to apply the first-principle study on the electronic structure of crystalline solid materials face centered cubic (fcc) Diamond Silicon (Si), body centered cubic (bcc) Iron (Fe), fullerene 𝐶60 , pure graphene and doped graphene with Boron, Aluminum and Nitrogen, respectively. Our investigated results derived from First-principle calculations based on Density Functional Theory (DFT). The DFT calculations were implemented by Burai 1.3 graphical user interface (GUI) based on Quantum Espresso software. The DOS profiles of these materials show that Fe is magnetic material while Si and 𝐶60are non-magnetic. The results on band structures further reveal that Fe is metallic and conductor while Si and 𝐶60 are semiconductors. Electronic structure results showed that the pure graphene has a linear dispersion at high symmetry K point and has zero band gap. By B, Al and N doping p-type and ntype are induced respectively in the sheet of graphene. The increasing of dopants atoms alters graphene from semimetal to semiconductor material.