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.

Methods
This dataset was collected by by density functional theory (DFT) implemented in Vienna ab initio simulation package (VASP). We used the Perdew-Burke-Ernzerhof (PBE) functional under the generalized gradient approximation for the exchange and correlation energies. Beside, the projector augmented wave (PAW) pseudopotentials can characterize the electron-ion interactions. The first Brillouin zones are sampled by 9 × 9 × 1 and 100 × 100 × 1 k-points, respectively for optimal geometric structures and calculations of the electronic properties.