Role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Our recent implementation of van Leeuwen-Baerends (vLB) corrected LDA within full-potenital Nth-order muffin-tin orbital method shows improved band gap prediction in semicondors compared to other semi-local functionals (LDA/GGA). To validate, we demonstrate that the proposed approach accurately reproduces electronic-structure and work-function of 2D-graphene and bulk-Si, in good agreement with experiments and hybrid functionals (HSE06). A systematic band-structure analysis on cabon-nitride polymorphs was performed, and compared with hybrid functionals as implemented in existing plane wave codes. Based on our predictions, we show that the gamma phase of carbon nitride polymoprh is best candidate for photocatalysis among all. We also shows that hydrostatic-pressure further improves its photocatalytic behavior relative to water reduction.