Effects of substitutional doping and vacancy formation on the structural and electronic properties of siligene: A DFT study
Materials Letters(2022)
摘要
•Vacancies and doping strongly affect the electronic properties of siligene.•Si and Ge vacancies enlarge SiGe bangap, being greater the effect for the Ge case.•Si and Ge substitution by a C atom also enlarges the former SiGe bandgap.•Binding energies indicate that all doped siligene sheets are energetically stable.•The siligene monolayers with vacancies and dopant atoms are non-magnetic.
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关键词
Siligene,2D materials,DFT,Doping,Vacancies,Binding energy
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