Configuration- and Concentration-Dependent Electronic Properties of Hydrogenated Graphene

  • 黃 浩俊

Student thesis: Master's Thesis

Abstract

The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations Geometric structures energy bands charge distributions and density of states (DOS) strongly depend on the different configurations and concentrations of hydrogen adatoms Among three types of optimized periodical configurations only in the zigzag systems the band gaps can be remarkably modulated by H-concentrations There exist middle-gap semiconductors narrow-gap semiconductors and gapless systems The band structures exhibit the rich features including the destruction or recovery of the Dirac-cone structure newly formed critical points weakly dispersive bands and (C H)-related partially flat bands The orbital-projected DOS are evidenced by the low-energy prominent peaks delta-function-like peaks discontinuous shoulders and logarithmically divergent peaks The DOS and spatial charge distributions clearly indicate that the critical bondings in C–C and C–H is responsible for the diversified properties
Date of Award2016 Aug 30
Original languageEnglish
SupervisorMin-Fa Lin (Supervisor)

Cite this

Configuration- and Concentration-Dependent Electronic Properties of Hydrogenated Graphene
浩俊, 黃. (Author). 2016 Aug 30

Student thesis: Master's Thesis