Abstract Using the first-principles calculation, based on density functional theory, the geometric structures, electronic, magnetic, and optical properties of CO, H2S, and NO toxic gas molecules adsorbed on alkali metals (Li, Na, K, Rb, and Cs) doped g-GaN monolayer have been investigated. The adsorbed systems have induced magnetic property except H2S adsorbed on Na doped g-GaN monolayer, the total magnetic moment of CO, H2S, and NO adsorbed on alkali metals doped g-GaN are 2.0, 2.0, and 1.0 μB, respectively, and the materials are spin semiconductors. The charge transfer mainly occurs between gas molecules, doped atoms, and Ga atoms. The adsorbed behaviors of CO, H2S, and NO adsorbed on intrinsic g-GaN are physisorption, H2S adsorbed on Na doped g-GaN monolayer and NO adsorbed on Li, Na, K, Rb, and Cs doped g-GaN monolayer are chemisorption, while CO adsorbed on alkali metals doped g-GaN monolayer are physisorption. The results show that the adsorptive properties can be enhanced dramatically by doping with alkali metals, and the materials can be used in gas sensor devices and detector devices. In addition, the adsorbed coefficients in ultraviolet and visible indicate the materials promising the application of violet and UV optoelectronic devices.

中文翻译：

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在碱金属掺杂的 g-GaN 单层上吸附有毒气体分子（CO、H2S 和 NO）

摘要 利用第一性原理计算，基于密度泛函理论，研究了吸附在碱金属（Li、Na、K、Rb 和 Cs）上的 CO、H2S 和 NO 有毒气体分子的几何结构、电子、磁性和光学性质。 ) 掺杂的 g-GaN 单层已被研究。吸附体系除 H2S 吸附在 Na 掺杂 g-GaN 单层上外均具有感应磁性，CO、H2S 和 NO 吸附在碱金属掺杂 g-GaN 上的总磁矩分别为 2.0、2.0 和 1.0 μB，并且材料是自旋半导体。电荷转移主要发生在气体分子、掺杂原子和Ga原子之间。吸附在本征 g-GaN 上的 CO、H2S 和 NO 的吸附行为是物理吸附，Na 掺杂的 g-GaN 单层上吸附的 H2S 和 Li、Na、K、Rb 和 Cs 掺杂的 g-GaN 单层上吸附的 NO 是化学吸附，而 CO 吸附在碱金属掺杂的 g-GaN 单层上是物理吸附。结果表明，通过掺杂碱金属可以显着提高吸附性能，该材料可用于气体传感器器件和检测器器件。此外，紫外和可见光的吸附系数表明该材料有望应用于紫光和紫外光电子器件。