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.

Density Functional Theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the Modified Becke-Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO₃ and WScO₃. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO₃ and WScO₃ have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82eV respectively. Moreover, they both show substantial magnetic moments of 2.99μ_B. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.