2D Hexagonal Boron Nitride for Solar Energy Conversions

The optoelectronic properties of free standing monolayer (ML) hexagonal boron nitride (h-BN) is investigated for potential solar energy conversion applications using the Density Functional Theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method. In addition, the bulk optical properties have also been calculated for the sake of comparison. The dielectric functions, optical conductivities and the optical constants are evaluated using the relaxed structures from electronic total energy pseudopotential calculations. The results reinforce previous research on h-BN DUV optoelectronics and demonstrate the suitability of its use as a component in deep ultraviolet (DUV) and energy conversion devices.