Using density functional theory (DFT), the Pd, Pt, Ag and Au dopants are selected as the representatives to study the transition metal (TM)-doping behavior on the pristine MoTe₂ monolayer and related NO₂ sensing behavior. It is found that Pd and Pt adatoms prefer to be trapped through the T_Mo site, while Ag and Au dopants prefer to the T_H site. The NO₂ molecule behaves as electron-acceptor withdrawing charges from the TM-MoTe₂ monolayer, based on the Hirshfeld analysis, and NO₂ adsorption causes p-doping for Pd- and Pt-doped MoTe₂ monolayer, and causes n-doping for Ag- and Au-doped MoTe₂ monolayer, which decreases the bandgaps in the former two systems and increase the bandgaps in the latter two systems. Our calculations not only give an insight into the physicochemical property of TM-MoTe₂ monolayer, but also elucidate their promising potential as novel NO₂ sensors.

使用密度泛函理论（DFT），选择Pd，Pt，Ag和Au掺杂剂作为代表，研究原始MoTe ₂单层上的过渡金属（TM）掺杂行为以及相关的NO ₂传感行为。已经发现，Pd和Pt吸附原子更喜欢通过T _Mo位被捕获，而Ag和Au掺杂剂更喜欢通过T _H位被捕获。根据Hirshfeld分析，NO ₂分子的行为就像是从TM-MoTe ₂单层中撤出电子受体一样，NO ₂吸附导致Pd和Pt掺杂的MoTe ₂单层发生p掺杂，并引起n掺杂。银和金掺杂的MoTe ₂单层，这降低了前两个系统中的带隙并增加了后两个系统中的带隙。我们的计算不仅深入了解了TM-MoTe ₂单层的理化性质，而且阐明了它们作为新型NO ₂传感器的潜力。