Optimized tight binding parameters for single layer honeycomb borophene

Motivated by experimental realization of honeycomb borophene (HB) on an Al(111) surface, we propose a non-orthogonal Slate-Koster tight binding (TB) model for single layer HB, of which parameters are optimized via a combination of the genetic algorithm and the simplex method using electronic structures obtained from density functional theory (DFT) as targets. Our proposed Slate-Koster parameters can well produce both energies and orbital compositions of electronic bands of a single layer HB. The direct calculation of band structure and atomic orbital resolved density of states show excellent agreement with DFT results. The highly accurate TB model would facilitate the future large-scale atomistic modeling on electronic, optical, and transport properties of HB based nano-materials.