In this work, we have investigated the adsorption behavior of small gas molecules like CO, NO, CO₂, NO₂ and NH₃ on Yttrium(Y) doped SnS₂ monolayer by employing density functional theory simulations. Y-doping effect on the physicochemical properties of the pure SnS₂ monolayer is first studied, then adsorption mechanism was analyzed by adsorption energy, charge transfer, structural properties, magnetic properties, electronic properties such as density of states, charge density and band structure. In addition, the transport properties are evaluated to propound the gas adsorption response of Yttrium (Y) doped -SnS₂ system on the device level. The result shows that all the gas molecules were strongly adsorbed on the Yttrium (Y) site of the Y-doped SnS₂ monolayer through formation of strong covalent bonds and Y- doped SnS₂ monolayers can be employed as a potential candidate for gas sensing applications. Here in, to evaluate the sensing capability, the molecular model of the adsorption systems was constructed, and density functional theory (DFT) was used to calculate the adsorption behavior of these gases.

在这项工作中，我们通过密度泛函理论模拟研究了小气体分子如 CO、NO、CO ₂、NO ₂和 NH ₃在掺钇 (Y) SnS ₂单层上的吸附行为。首先研究了Y掺杂对纯SnS ₂单分子层理化性质的影响，然后从吸附能、电荷转移、结构性质、磁性质、态密度、电荷密度和能带结构等电子性质等方面分析了吸附机理。此外，还评估了传输特性以提出掺钇 (Y) 的 -SnS ₂的气体吸附响应设备级别的系统。结果表明，通过形成强共价键，所有气体分子都强烈吸附在 Y 掺杂的 SnS ₂单层的钇 (Y) 位点上，并且 Y 掺杂的 SnS ₂单层可作为气敏应用的潜在候选物. 在此，为了评估传感能力，构建了吸附系统的分子模型，并使用密度泛函理论（DFT）来计算这些气体的吸附行为。