磷烯因具有合适的本征直接带隙、超高的载流子迁移率以及强烈的各向异性物理特性，成为近年来的研究热点。遗憾的是，磷烯在自然环境中容易降解，使其实际应用受到严重制约。由磷烯和其他二维材料垂直堆叠形成的范德瓦尔斯异质结不仅可显著提高磷烯的稳定性，还可能呈现出新奇的量子现象，在未来信息和新能源领域具有广阔的应用前景。本项目拟采用第一性原理方法系统研究磷烯/过渡金属二硫族化合物（TMDs）范德瓦尔斯异质结的结构稳定性及结构趋稳的主控因素；考察界面耦合效应引起的能带结构、带边位置、载流子迁移率、电荷分布、准粒子带隙、激子结合能、吸收光谱的变化规律；揭示在应变和电场效应与界面耦合效应协同作用下磷烯/TMDs异质结的电子和光学特性的响应规律及其物理机制，为磷烯/TMDs异质结在纳米电子和光电器件领域的应用提供重要的理论参考。

Phosphorene has become a research hotspot in recent years due to its natural direct band gap, high carrier mobility and strong anisotropic physical properties. However, the practical application of phosphorene has been severely impeded owing to its easy degeneration in ambient environment. Van der Waals heterostructures, stacked by phosphorene and other two-dimensional materials, not only are able to remarkably improve the stability of phosphorene but also may exhibit novel quantum phenomena, showing great application potentials in future information and new energy areas. In this proposal, we will use first-principles method to systematically study the main controlling factors for the structural stability of phosphorene/transition metal dichalcogenides (TMDs) van der Waals heterostructures, to explore the change rules of the band structure, band edges, carrier mobility, charge distribution, quasiparticle gap, exciton binding energy, absorption spectrum as a result of the interface coupling effect; to uncover the synergistic influences of the strain and electrical field effects with the interface coupling effect on the electronic and optical properties of phosphorene/TMDs heterostructures as well as its physical mechanisms. This proposal may provide an important theoretical foundation for the practical applications of phosphorene/TMDs heterostructures in the field of nanoelectronic and photoelectronic devices.