The widely developed industry of today generates significant amounts of harmful gases, which prompts the search for modern materials allowing for their efficient and reliable detection. Transition-metal dichalcogenides (TMD) constitute well-known example of such, with particularly high potential for excellent sensing of NO. It is known, that the adsorption of this hazardous molecule varies on the TMD composition, however the importance of transition metal and chalcogen types were never previously contrasted. Moreover, the other NO compounds, namely NO and N, interact much less with TMD sheets, the reason for which is not yet well understood. This work utilizes density functional theory (DFT) approach to untangle these problems by examining the adsorption processes of NO, NO, and N on the monolayers of WS, MoS, and MoSe. The calculations allowed to establish two important conclusions: (i) the chalcogen is significantly more important than transition metal, allowing for much greater increase in adsorption of NO on MoSe than on WS, as compared to that on MoS, (ii) only molecules acting as an acceptor with respect to the TMD sheet can benefit from the enhancement coming from the composition of the latter. The gained insight can likely contribute to the informed design of devices allowing selective detection, the lack of which is a recognized problem among semiconductor sensors.

中文翻译：

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过渡金属与硫属元素：MoS2、MoSe2 和 WS2 过渡金属二硫属元素化物对 NOx 吸附的影响

当今广泛发展的工业会产生大量有害气体，这促使人们寻找能够有效、可靠检测的现代材料。过渡金属二硫属化物 (TMD) 是众所周知的例子，具有特别高的潜力，能够出色地传感 NO。众所周知，这种危险分子的吸附随 TMD 成分的不同而变化，但过渡金属和硫属元素类型的重要性以前从未对比过。此外，其他NO化合物，即NO和N，与TMD片的相互作用要少得多，其原因尚不清楚。这项工作利用密度泛函理论 (DFT) 方法通过检查 NO、NO 和 N 在 WS、MoS 和 MoSe 单层上的吸附过程来解决这些问题。计算得出两个重要结论：(i) 硫族元素比过渡金属重要得多，与 MoS 相比，MoSe 上 NO 的吸附量比 WS 上的吸附量增加得多，(ii) 只有分子起作用作为 TMD 片材的受体，可以受益于后者成分的增强。所获得的见解可能有助于对允许选择性检测的设备进行明智的设计，而缺乏选择性检测是半导体传感器中公认的问题。