We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C3N4 or GCN) monolayer using density functional simulations. The energy band structure indicates that the incorporation of B and P into a hexagonal lattice of GCN reduces the energy band gap from 3.1 for pristine GCN to 1.9 eV, thus extending light absorption toward visible region. Moreover, on the basis of calculating absorption spectra and dielectric function, the co-doped system exhibits an improved absorption intensity in the visible region and more electronic transitions, which named π * electronic transitions that occurred and were prohibited in the pristine GCN. These transitions can be attributed to charge redistribution upon doping, caused by distorted configurable B/P co-doped GCN confirmed by both electron density and Mulliken charge population. Therefore, B/P co-doped GCN is expected to be an auspicious candidate to be used as a promising photoelectrode in Photoelectrochemical water splitting reactions leading to efficient solar H2 production.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.