Tight-Binding Model of χ 3 and β 12 Structures of Borophene

We present a tight-binding (TB) model for describing the electronic properties of the free-standing χ 3 and β 12 borophenes via the Slater–Koster approach. This model is constructed through s, p x , p y , and p z orbitals for each boron atom. The optimal Hamiltonian plus the overlap matrix are calculated by fitting the results of the TB model and density functional theory calculations using the least-squares method and the Levenberg–Marquardt nonlinear fitting algorithm. Considering three nearest-neighbors and a non-orthogonal basis set, this TB model accurately describes energy bands around high-symmetry k-points.