In this paper, we examined the adsorption of NO₂, NO, and CO molecules on the Au-adsorbed WSe₂ and arsenene nanosheets using the density functional theory calculations. The adsorption of Au on the hollow sites of the nanosheets was considered. Au-embedded WSe₂ and arsenene nanosheets have higher sensitivity than the perfect ones for application as gas sensor for the detection of NO₂, NO, and CO molecules. Based on our calculations, we found that Au-adsorbed arsenene and WSe₂ systems can be effectively applied for practical sensing purposes. We also found that Au-WSe₂ nanosheets strongly satisfy the requirements for toxic gas sensing due to their higher binding energies and consequently improved electronic structure and adsorption performance as compared to the Au-arsenene nanosheets. Our calculated results suggested that Au-arsenene and Au-WSe₂ systems are promising nanomaterials for future gas sensor systems.

在本文中，我们使用密度泛函理论计算研究了Au吸附的WSe ₂和砷纳米片上NO ₂，NO和CO分子的吸附。考虑了金在纳米片的中空位置上的吸附。包埋金的WSe ₂和砷纳米片具有比用作气体传感器检测NO ₂，NO和CO分子的理想传感器更高的灵敏度。根据我们的计算，我们发现Au吸附的砷和WSe ₂系统可以有效地用于实际传感目的。我们还发现Au-WSe ₂与金-砷纳米片相比，纳米片具有更高的结合能并因此改善了电子结构和吸附性能，因此可以强烈满足有毒气体传感的要求。我们的计算结果表明，Au-砷和Au-WSe ₂系统是用于未来气体传感器系统的有前途的纳米材料。