Abstract
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- and 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 boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.
Highlights
It is well known that the theoretical predictions could be achieved with numerical simulations and the phenomenological models
The properties of boron-substituted silicene are studied by density functional theory (DFT) implemented in Vienna ab initio simulation package (VASP) [50,51]
For the boron-substituted silicene systems studied, all the intrinsic interactions are included in the delicate first-principles calculations
Summary
It is well known that the theoretical predictions could be achieved with numerical simulations and the phenomenological models. The former and the latter, respectively, cover the firstprinciples method, molecular dynamics or Monte Carlo [1,2,3] and the tight-binding model, the effective-mass approximation, random-phase approximation [4,5,6]. A theoretical framework will be developed to comprehend the critical physical/chemical/ material mechanisms. The generalized tightbinding model [10], being very suitable under a uniform royalsocietypublishing.org/journal/rsos R.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
