TITLE:
Electronic Properties of NbSe2 over Graphene: A Meticulous Theoretical Analysis
AUTHORS:
Donald Homero Galvan, Joel Antúnez-García, Sergio Fuentes Moyado
KEYWORDS:
Density Functional Theory, Armchair, Chiral, Zig-Zag, Energy Bands
JOURNAL NAME:
Open Access Library Journal,
Vol.4 No.5,
May
11,
2017
ABSTRACT: This investigation deals with
a consensus electronic property analyses, for NbSe2 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 because different final results will be obtained. Energy bands and charge density
profiles will be presented for each case under study. For pristine graphene Eg (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-NbSe2 system. To our knowledge, this is the first time that such a kind of investigation
is presented.