Electronic, mechanical and optical properties of BC2P/WSe2 van der Waals heterostructures

Abstract

In this paper, we stacked WSe2 and BC2P monolayers to form three stable BC2P/WSe2 (-α, -β, -γ) vdW heterostructures, and the BC2P monolayer has been predicted and proved stable by our group. Firstly, we discussed structures and formed possibilities of three vdW heterostructures by calculating binding energies, elastic constants, plane-averaged differential charge densities and performing equilibrium MD simulations at room temperature respectively. Using GGA-PBE (HSE06) functional, BC2P/WSe2-α and BC2P/WSe2-β heterostructures are indirect semiconductors with the band gaps as 1.533 (2.02) eV and 1.521 (2.01) eV, and BC2P/WSe2-γ heterostructure is direct with the band gap as 1.524 (2.00) eV. Moreover, under different in-plane stain ratios, three BC2P/WSe2 vdW heterostructures can transfer from indirect to direct. Finally, three BC2P/WSe2 vdW heterostructures are all transparent materials, and their absorption coefficients can reach up to high values (>20% of incident light) at the visible and near ultraviolet light area. These results make three BC2P/WSe2 vdW heterostructures as good potential materials in the application of electronic, optoelectronic and photovoltaics devices.