First-principles calculations are performed to study the structure, stability, density of states and work function of toxic gases (NH₃, SO₂ and NO₂) molecules adsorption on GeSe monolayer with point defect engineering, including Ge/Se mono-vacancy, anti-site defect, and P atom substituted defect. Our results on the adsorption energy, charge transfer and electron localization function show that the interaction between gas molecules and point defects in GeSe monolayer is sensitive, which causes significant modification to the electronic structure and work functions of GeSe monolayer.

中文翻译：

---

点缺陷工程在GeSe单分子膜上吸附有毒气体分子（NH ₃，SO ₂和NO ₂）

进行第一性原理计算，以研究通过点缺陷工程（包括Ge / Se单空位）吸附在GeSe单层上的有毒气体（NH ₃，SO ₂和NO ₂）分子的结构，稳定性，状态密度和功函数。反位缺陷和P原子取代的缺陷。我们对吸附能量，电荷转移和电子局部化功能的研究结果表明，GeSe单层中气体分子与点缺陷之间的相互作用很敏感，这极大地改变了GeSe单层的电子结构和功函数。