Electronic, mechanical and optical properties of BC2P/WSe2 van der Waals heterostructures. (November 2021)

• Record Type: Journal Article
• Authors: Fu, Xi; Cheng, Xiaoli; Liao, Wenhu; Guo, Jiyuan; Bao, Bengang; Li, Liming
• Is Part Of: Solid state communications. Volume 339(2021)
• Publication Date: 2021-11
• Subjects: van der Waals heterostructure -- BC2P monolayer -- WSe2 monolayer -- Semiconductor -- First-principles calculations; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2021.114506
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: In this paper, we stacked WSe2 and BC2 P monolayers to form three stable BC2 P/WSe2 (-α, -β, -γ) vdW heterostructures, and the BC2 P 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, BC2 P/WSe2 -α and BC2 P/WSe2 -β heterostructures are indirect semiconductors with the band gaps as 1.533 (2.02) eV and 1.521 (2.01) eV, and BC2 P/WSe2 -γ heterostructure is direct with the band gap as 1.524 (2.00) eV. Moreover, under different in-plane stain ratios, three BC2 P/WSe2 vdW heterostructures can transfer from indirect to direct. Finally, three BC2 P/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 BC2 P/WSe2 vdW heterostructures as good potential materials in the application of electronic, optoelectronic and photovoltaics devices. Highlights: Three BC2 P/WSe2 (-α, -β, -γ) vdW heterostructures with a mismatch less than 0.5% were stacked. BC2 P/WSe2 -α and BC2 P/WSe2 -β heterostructures are indirect semiconductors with the band gaps as 1.533 (2.02) eV and 1.521 (2.01) eV and the BC2 P/WSe2 -γ heterostructure is direct with the band gap as 1.524 (2.00) eV. Their absorption coefficients can reach up to high values (>20% of incident light) at the visible and near ultraviolet light area.