Density functional theory (DFT) calculations have been performed to investigate the doping of Ti, Ni, Pd, Si, Ge, P, and Cl atoms into an S-vacancy of MoS₂ monolayer, and its impact on the sensitivity toward ethylene oxide (EO). The results show that, pristine MoS₂ is chemically inert toward EO, however, Ti, Ni, Pd, and Si doping facilitates a stronger binding with the molecule, and an enhanced charge transfer sufficient for detection. Furthermore, the electronic band gap of Ti, and Si doped MoS₂ is shown sensitive toward EO, experiencing a 0.26 eV (22%) and 0.85 eV (51%) change upon adsorption, which suggests a second mode of detection. The investigation also illustrates that, in order to achieve stronger binding and adsorption-sensitive band gap the d-block doped MoS₂ requires a strong $p_z/d_z^2$ hybridization, while p-block doped layer requires an activation of the s subshell of the dopant.

已经进行了密度泛函理论（DFT）计算，以研究Ti，Ni，Pd，Si，Ge，P和Cl原子向MoS ₂单层S空位中的掺杂及其对环氧乙烷敏感性的影响（ EO）。结果表明，原始的MoS ₂对EO具有化学惰性，但是Ti，Ni，Pd和Si掺杂有助于与分子更牢固的结合，并增强了足以进行检测的电荷转移。此外，Ti和Si掺杂的MoS ₂的电子带隙显示出对EO敏感，吸附后发生0.26 eV（22％）和0.85 eV（51％）的变化，这表明了第二种检测模式。研究还表明，为了获得更强的结合力和对吸附敏感的带隙，d块掺杂的MoS ₂需要强$p_{ž}/d_{ž}^2$杂化的同时，p嵌段掺杂层需要激活掺杂剂的s子壳。