单层
吸附
工作职能
兴奋剂
分子
过渡金属
密度泛函理论
半导体
材料科学
化学
化学物理
物理化学
纳米技术
计算化学
图层(电子)
有机化学
催化作用
光电子学
作者
Wenming Cheng,Jiaming Ni
标识
DOI:10.1088/1361-6641/ac7741
摘要
Abstract Through a first-principles study based on density functional theory, a physical model of CO 2 gas molecule adsorption on an InSe monolayer was designed and built. The geometric structures of the InSe monolayer doped with different transition metal elements were optimized, and the spin-polarized energy band structure and magnetoelectric properties, such as the density of states, semimetallicity and magnetic moment of nanosheets with stable adsorbed phases, were calculated. The microscopic mechanism of these properties was analyzed by crystal field theory, and it was found that InSe monolayers are typical semiconductors, but transition metal–InSe monolayers can conduct electricity and are typical semi-metallic nanosheets. Second, the adsorption mechanism of CO 2 gas molecule adsorption on InSe monolayers is studied. The calculation results show that when the O atom of the CO 2 gas molecule is adsorbed on the surface of an InSe monolayer, the adsorption structure is relatively stable. The surface adsorption is mainly due to the transition of electrons on the InSe monolayer surface to the CO 2 gas molecule. The doping of metal atoms gives CO 2 gas molecules strong adsorption energy, promotes the magnetic properties of the adsorption system, and completes the transition from semiconductor to metal. The change of the work function of the adsorption system before and after doping indicates that this doping method can also enhance the sensitivity of the InSe monolayer to CO 2 gas molecules.
科研通智能强力驱动
Strongly Powered by AbleSci AI