Geometric structure and electronic properties of boron-substituted silicene

The essential properties of monolayer silicene greatly enriched by boron
substitutions are thoroughly explored through first -principles
calculations. Delicate analyses are conducted on the highly non-uniform
Moire superlattices, atom-dominated band structures, charge density
distributions and atom- & orbital-decomposed van Hove
singularities. The hybridized 2pz-3pz and [2s, 2px, 2py]-[3s, 3px, 3py]
bondings, with orthogonal relations, are obtained from the developed
theoretical framework. The red-shifted Fermi level and the modified Dirac
cones/π bands/σ bands are clearly identified under various concentrations
and configurations of guest atoms. Our results demonstrate that the charge
transfer leads to the non-uniform chemical environment that creates
diverse electronic properties.