Electronic Properties of NbSe2 over Graphene: A Meticulous Theoretical Analysis
This investigation deals witha consensus electronic property analyses, for NbSe, over grapheneusing Density Functional Theory. Depending on how you construct your initialsystem under investigation, either starting with Armchair, Chiral or Zig-zagfor a graphene layer, final different results for the electronic propertiesshould be anticipated. It is critical to take in consideration the , edges effect in the initialconditions becaus,e different final results will be obtained. Energy bands and charge densityprofiles will be presented for each case under study. For pristine graphene E, (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 orderto simulate a , whichcould be compared to an experimental result while constructing graphene-defect-NbSe, system. To our knowledge, this is the first time that such a kind of investi......
【作者名称】: Donald Homero Galvan
, Joel Antúnez-García
, Sergio Fuentes Moyado
【关 键 词】: Density Functional Theory
, Energy Bands
, Open Access Library
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