In the framework of density functional theory, based on first principles, the plane wave pseudopotential technique was utilized to investigate the electrical and optical properties of MoTe₂ adjusted by alkali metal X adsorption on Te vacancy defects (X$$=$$Li, Na, K, Rb, Cs). The adsorption of alkali metals on Te vacancy-deficient MoTe₂ monolayers has been computationally analyzed. Charge transfer, electronic structure, and optical properties of alkali metal adsorption were systematically studied. It is shown that the MoTe₂ bandgap is significantly reduced under Te vacancies. Te vacancies are frequently active sites in TMDs materials. With the adsorption of alkali metal atoms X (X = Li, Na, K, Rb, Cs) in the Te vacancy MoTe₂ system, Li atoms have the most substantial geometrical deformation and the minor adsorption energy and can improve the adsorption properties more effectively. The MoTe₂ system undergoes a change from semiconductor to metal after adsorption. Regarding optical properties, firm absorption and reflection peaks appeared, and a blueshift phenomenon was observed in the mountains. It is expected that these discoveries are likely to guide the use of molybdenum ditelluride in optoelectronics.

在密度泛函理论框架下，基于第一原理，利用平面波赝势技术研究了碱金属X在Te空位缺陷上的吸附调节MoTe _{2的电学和光学性质（X}$$=$$Li、Na、K、Rb、Cs）。对碱金属在 Te 空位缺陷的 MoTe ₂单层上的吸附进行了计算分析。系统地研究了碱金属吸附的电荷转移、电子结构和光学性质。结果表明，Te空位下MoTe ₂带隙显着减小。 Te 空位通常是 TMD 材料中的活性位点。 Te空位MoTe ₂体系中碱金属原子X（X=Li、Na、K、Rb、Cs）的吸附，Li原子具有最大的几何变形和较小的吸附能，可以更有效地提高吸附性能。 MoTe ₂体系在吸附后经历了从半导体到金属的转变。关于光学特性，出现了稳定的吸收峰和反射峰，并且在山中观察到蓝移现象。预计这些发现可能会指导二碲化钼在光电子学中的使用。