Hexagonal boron phosphide and boron arsenide van der Waals heterostructure as high-efficiency solar cell

The rapid development of two-dimensional (2D) materials offers new opportunities for 2D ultra-thin excitonic solar cells (XSCs). The construction of van der Waals heterostructure (vdWH) is a recognised and effective method of integrating the properties of single-layer 2D materials, creating particularly superior performance. Here, the prospects of h-BP/h-BAs vdW heterostructures in 2D excitonic solar cells are assessed. We systematically investigate the electronic properties and optical properties of heterogeneous structures by using the density functional theory (DFT) and first-principles calculations. The results indicate that the heterogeneous structure has good optoelectronic properties, such as a suitable direct bandgap and excellent optical absorption properties. The calculation of the phonon spectrum also confirms the well-defined kinetic stability of the heterstructure. We design the heterogeneous structure as a model for solar cells, and calculate its solar cell power conversion efficiency which reaches up to 16.51% and is higher than the highest efficiency reported in organic solar cells (11.7%). Our work illustrates the potential of h-BP/h-BAs heterostructure as a candidate for high-efficiency 2D excitonic solar cells.     

Monolayer boron-arsenide as a perfect anode for alkali-based batteries with large storage capacities and fast mobilities

We investigate, by means of first-principles density functional theory (DFT) calculation, the possibility of using hexagonal boron-arsenide (h-BAs) as an anode material for alkali-based batteries. We show that the adsorption strength of alkali atoms (Li, Na, and K) on h-BAs in comparison with graphene and other related materials changes a little as a function of alkali atom concentration. When the separation between alkali atoms and h-BAs is less than the critical distance of ~5 Å, the adsorption energy abruptly increases showing fast adsorption without an energy barrier. Furthermore, the low energy barriers of 0.322, 0.187, and 0.0.095 eV for Li, Na, and K, respectively, ensure the fast ionic diffusivities for all the three alkali atoms. Additionally, the addition of these alkali atoms transforms the electronic properties of h-BAs from semiconducting to metallic, resulting in improved electronic conductivities. Most interestingly, the excellent storage capacities of h-BAs (~626 mAh/g) for alkali atoms make it a material of similar caliber to that of other popular anode materials. Finally, the average open circuit voltages are calculated and found to be in the desired range. In short, h-BAs possess every quality that is crucial for an anode material and thus it is interesting to see h-BAs in alkali-based battery technologies.