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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 14360
School of Nano Science
  Title:   Effect of point defects on the properties of silicene-likeBSi3 sheets from first-principles
  Author(s): 
1.  Seifollah Jalili
2.  Mojdeh Akhavan
3.  Jeremey Schofield
  Status:   Published
  Journal: J. Phs. Chem. of Solid
  Vol.:  95
  Year:  2016
  Pages:   106-113
  Publisher(s):   Elsevier
  Supported by:  IPM
  Abstract:
Density functional theory calculations are used to investigate the impact of point defectson BSi3 nanosheets. It is shown that the defects have low formation energies and are likely to form in BSi3 sheets. The divacancies with missing Si and B atoms are more probable than those which have two missing Si atoms and the diantisite (BSi)anti is also more probable than(BB)anti. It is found that the structural re-constructions caused by bond rotation in divacancies continuously lower the formation energies.Interestingly ,unlike graphene or many other sheets,the presence of point defects does not change the planar structure and metallic behavior of BSi3 and all systems are nonmagnetic.The planar and metallic BSi3 sheets can therefore be used in devices, without any concern about the presence of defects.

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