Two-dimensional monolayer B2P6 with anisotropic elastic properties and carrier mobility

• Published in: Vacuum 2022-01, Vol.195, p.110651, Article 110651
• Main Authors: Zhang, Hui, Yue, Zi-Hao, Meng, Fan-Shun
• Format: Article
• Language: English
• Subjects: Anisotropic elastic properties; Electronic structure; Two-dimensional materials
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2021.110651

A novel two-dimensional (2D) monolayer B2P6 allotrope is proposed by the first-principles calculations. The monolayer B2P6 is demonstrated as stable by the combination of cohesive energy, phonon dispersion and elastic constants. Moreover, monolayer B2P6 has anisotropic Young's modulus and negative Poisson ratio. The carrier mobility is also anisotropic and can reach thousands of cm2V−1s−1, which is close to that of monolayer black phosphorene. Furthermore, monolayer B2P6 has a direct band gap of 0.71eV (HES06) and effective optical absorption over both infrared and visible light range. The combined direct band gap, ultrahigh mobility and optical properties render monolayer B2P6 a broad application prospect in the field of nano-electronic devices and thin-film solar cells. Finally, calculations for OH adsorption show the possible synthesis of monolayer B2P6 in water environment and also potential applications such as electrocatalytic hydrogen production. •A novel two-dimensional monolayer B2P6 allotrope is proposed by the first-principles calculations.•Monolayer B2P6 has anisotropic elastic constants and negative Poisson ratio.•Monolayer B2P6 has a direct band gap of 0.71eV from hybrid functional calculations.•Monolayer B2P6 exhibits high carrier mobility and also great optical absorption on infrared and visible light.