In this work, by using first principles calculations, a new two dimensional structure namely SiP₂S monolayer with rectangular atomic configuration is theoretically predicted. Our simulations proved that SiP₂S monolayer indicates a good stability suggests its promise for experimental realization. Exploring the electronic properties shows that the proposed monolayer is an indirect semiconductor with a moderate band gap of about 1.19 eV calculated by HSE06 level of theory. Optical properties calculations show that this monolayer exhibits good absorption in low energy region of the electromagnetic spectrum. These results propose this new monolayer as a promising material for opto-electronic devices.

在这项工作中，通过使用第一性原理计算，从理论上预测了一种新的二维结构，即具有矩形原子构型的SiP ₂ S单层。我们的模拟证明SiP ₂ S单层膜表明其良好的稳定性表明了其在实验上的实现前景。对电子性能的研究表明，所提出的单层是一种间接半导体，通过HSE06理论水平计算得出的中间带隙约为1.19 eV。光学性质计算表明，该单层在电磁波谱的低能区域表现出良好的吸收。这些结果表明，这种新的单层膜可作为光电器件的有前途的材料。