Effect of boron and phosphorus codoping on the electronic and optical properties of graphitic carbon nitride monolayers: First-principle simulations

Abstract

We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ 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 the 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 $\pi^*$ 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 H$_2$ production.