Systematic approach for simultaneously correcting the band-gap and p-d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In) X with X = N, P, As, Sb, and II-VI compounds, (Zn or Cd) X, with X = O, S, Se, Te. By correcting (1) the binary band gaps at high-symmetry points Gamma, L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.