Electronic Properties of NbSe&sub&2&/sub& over Graphene: A Meticulous Theoretical Analysis

摘要

This investigation deals with a consensus electronic property analyses, for NbSe _(2) over graphene using Density Functional Theory. Depending on how you construct your initial system under investigation, either starting with Armchair, Chiral or Zig-zag for a graphene layer, final different results for the electronic properties should be anticipated. It is critical to take in consideration the brim edges effect in the initial conditions becaus e different final results will be obtained. Energy bands and charge density profiles will be presented for each case under study. For pristine graphene E _(g) (forbidden energy gap between the Valence and Conduction bands) of 0.24 eV (Armchair), 0.19 eV (Chiral) and 0.13 eV (Zig-zag) were obtained respectively. In addition, defect on the structure (vacany defect) was considered, in order to simulate a real scenario which could be compared to an experimental result while constructing graphene-defect-NbSe _(2) system. To our knowledge, this is the first time that such a kind of investigation is presented.