Based on the first-principles calculation, the adsorption structure and electronic characteristics of CO, NO₂, SO₂ and NH₃ adsorbed on pure, defective and metal atom doped MoTe₂ monolayer were systematically studied. The original MoTe₂ monolayer and MoTe₂ monolayer containing Te defects can be used as room temperature gas sensors to detect NO₂ gas and SO₂ gas, and the adsorption effect can steadily increase in the simulated working environment. The adsorption behaviors of Ag, Pd and Rh atoms with different doping methods were studied. The calculation results show that the conductivity and chemical activity between metal atoms and gas is improved after doping, resulting in tremendous adsorption energy and charge transfer. Due to the changes in the energy band structure, the density of states, work function and recovery time after adsorption, different doped systems show the potential of high-performance gas sensors at room temperature and high temperature. The research results are significant to the gas sensing mechanism of the modified MoTe₂ monolayer and helpful in exploring the modified MoTe₂ monolayer as a sensing material and gas scavenger.

基于第一性原理计算，系统地研究了CO、NO ₂、SO ₂和NH ₃吸附在纯、缺陷和金属原子掺杂的MoTe ₂单层上的吸附结构和电子特性。原有的MoTe ₂单层和含有Te缺陷的MoTe ₂单层可作为室温气体传感器检测NO ₂气体和SO ₂气体，在模拟的工作环境中吸附效果可以稳定增加。研究了不同掺杂方法对Ag、Pd和Rh原子的吸附行为。计算结果表明，掺杂后金属原子与气体之间的电导率和化学活性得到提高，产生了巨大的吸附能和电荷转移。由于吸附后能带结构、态密度、功函数和恢复时间的变化，不同掺杂体系在室温和高温下均显示出高性能气体传感器的潜力。_{该研究结果对改性MoTe 2单分子}层的气敏机理具有重要意义，有助于探索改性MoTe _{2 。}单层作为传感材料和气体清除剂。