A DFT Study of the Photocatalytic and Photovoltaic Properties of BX (X=N, P)

Abstract

In this work we have used Density Functional Theory (DFT) to explore BX monolayers (X = N, P) in photocatalysis and photovoltaic systems. Such materials exhibit high stability and tunability, which is important to high energy conversion. Boron Nitride (BN) is a high bandgap material and thus it is a good choice of high-temperature insulator, whereas Black Phosphorus (BP) is a low bandgap material and can be used in low energy optoelectronics such as photodetectors and solar cells. Using DFT-calculation, it has been found that variations occur in the band structure, light absorption, electronic transition and charge carrier dynamics. Compared with BP which has more ample bonding properties, a high thermal conductivity is observed in BN. Optical properties, such as dielectric functions, and absorption coefficients, are sought to point out the superiority of each material. Their photocatalytic and photovoltaic can be improved by use of materials doping and heterostructure integration. As capitalized on by the research, BX monolayers will be very useful in sustainable energy applications, especially in splitting the water and harvesting the sun. Still, the additional study is required to evaluate their scalability and implement-ability. These are potential materials that can be the future green technologies.

Keywords: Two-dimensional materials, BX monolayers, Density Functional Theory (DFT), photocatalysis, photovoltaics