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.