First-Principles Calculations on Feature-Rich Electronic Properties of Aluminum-Adsorbed Silicene

Abstract

Graphene silicene and group IV graphene-related systems have already been very popular subjects for quite some time Especially it has unique structural electronic properties and chemical properties In this thesis we use the first principle calculations to study the properties and simulate the electron density distribution of crystal by VASP The study focuses on aluminum-adsorbed silicene considering the case of extreme symmetric Geometric structures electronic Structures charge distributions and density of states (DOS) strongly depend on the different configurations and the various concentrations of aluminum adatoms We research the adsorption of atoms and trend of bondings which can be remarkably modulated by Al-concentrations investigating serious destruction of electronic structures with complex orbital hybridizations On the other hand the use of electron density distribution and charge transfer can clarify the operation of bond energy The orbital-projected density of state (PDOS) can analyze the band structures in detail The DOS and spatial charge distributions clearly indicate that the special bonds in Si-Si and Al-Si are responsible for the diversified properties

Date of Award	2016 Aug 16
Original language	English
Supervisor	Min-Fa Lin (Supervisor)