Resistive gas sensors based on sheets of MoS₂ were shown to achieve excellent sensitivity and high selectivity of detection for NO₂ and NH₃. However, due to the low electric response of the sheet to other molecules, the number of compatible analytes is limited. Hence, this work investigates, employing density functional theory calculations, doping of MoS₂ for enhanced H₂S detection. The study follows an experimental model of MoS₂ doping facilitated via electron irradiation and uses P, Cl, and Ge dopants. H₂S, N₂, and O₂ molecules are adsorbed at pristine and doped sheets to investigate adsorption selectivity. The results show that Ge and Cl doping has no benefit for H₂S detection. In contrast, phosphorus increases charge transfer upon adsorption of H₂S by 354% compared to pristine MoS₂. Concurrently, the adsorption energy of H₂S at P-MoS₂ is relatively low, and it is shown in ab initio molecular dynamics that, the doping does not hinder the adsorption-site recovery. Still, the adsorption energy of H₂S is significantly higher than in the case of O₂ and N₂ thus, the molecules are predicted to not impede the H₂S adsorption at the doping site. Hence, the investigation predicts an enhanced response to H₂S facilitated via P doping.

结果表明，基于MoS ₂薄片的电阻式气体传感器具有出色的灵敏度和对NO ₂和NH _3的高检测选择性。但是，由于薄片对其他分子的电响应低，因此相容分析物的数量受到限制。因此，这项工作利用密度泛函理论计算研究了MoS _2的掺杂以增强H ₂ S的检测。该研究遵循通过电子辐照促进MoS ₂掺杂的实验模型，并使用P，Cl和Ge掺杂剂。H ₂ S，N ₂和O ₂分子被吸附在原始的和掺杂的薄片上以研究吸附选择性。结果表明，Ge和Cl掺杂对H ₂ S检测没有好处。相反，与原始的MoS ₂相比，磷在吸附H ₂ S时使电荷转移增加了354％。同时，H ₂ S在P-MoS _2上的吸附能相对较低，并且从头算分子动力学表明，掺杂不会阻碍吸附位点的恢复。尽管如此，H ₂ S的吸附能仍显着高于O ₂和N ₂的情况，因此，可以预测分子不会阻碍H _2。S在掺杂位点吸附。因此，研究预测了通过P掺杂促进的对H ₂ S的增强响应。