The 2D monolayer β-SiP has a honeycomb lattice and an intrinsic indirect band gap. Herein, the density functional theory calculations are performed to modulate the electronic structure of 2D monolayer β-SiP by applying strains. The band gap of monolayer β-SiP is monotonously reduced by the strains. More interestingly, a direct band gap is more likely to be achieved by applying strains along the armchair direction than along the zigzag direction. Finally, 2D monolayer β-SiP can possess a tunable direct band gap of 1.57–0.73 eV (HSE06) and considerable visible light absorption index, by applying compression strains of −6–−10% along the armchair direction. The work provides a route of modulating the electronic and optical properties of monolayer β-SiP, which extends its application range for various fields such as electronic devices and solar energy conversion.

中文翻译：

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二维单层 SiP 的应变可调电子结构

二维单层β-SiP 具有蜂窝晶格和固有的间接带隙。在此，进行密度泛函理论计算以调制二维单层的电子结构β-通过施加应变进行SiP。单层带隙β-SiP 被应变单调减少。更有趣的是，通过沿扶手椅方向施加应变而不是沿锯齿形方向施加应变，更有可能实现直接带隙。最后，二维单层β-通过沿扶手椅方向施加-6--10%的压缩应变，SiP可以拥有1.57-0.73 eV（HSE06）的可调直接带隙和相当大的可见光吸收指数。该工作提供了调节单层电子和光学特性的途径β-SiP，将其应用范围扩展到电子设备和太阳能转换等各个领域。