过渡金属掺杂的g-GaN吸附Cl_(2)和CO气体分子的第一性原理研究  

First-principles study of adsorption of Cl_(2)and CO gas molecules by transition metal-doped g-GaN

作　　者：田双林 高廷红 刘玉涛 陈茜 谢泉 肖清泉 梁永超 TIAN Shuanglin;GAO Tinghong;LIU Yutao;CHEN Qian;XIE Quan;XIAO Qingquan;LIANG Yongchao(Institute of Advanced Optoelectronic Materials and Technology,College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵阳550025

出　　处：《无机化学学报》2024年第6期1189-1200,共12页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(No.52262021,51761004);贵州大学智能制造产教融合创新平台及研究生联合培养基地(No.2020-520000-83-01-324061);贵州省自然科学基金(No.ZK[2021]051,ZK[2023]013);贵州省智能服务工程技术研究中心(No.2203-520102-04-04-298868);贵州省高层次创新型人才培养项目(No.(2015)4015)资助。

摘　　要：基于密度泛函理论的第一性原理计算,系统研究了类石墨烯氮化镓(g-GaN)和掺杂过渡金属原子(TM)的g-GaN对Cl_(2)和CO气体分子的吸附行为。结果表明,Cl_(2)和CO在本征g-GaN上的吸附均为物理吸附,2个体系的吸附能均为正值,表明体系不稳定。相反,Cl_(2)和CO在Fe和Co掺杂的g-GaN上吸附时的吸附能为负值,且吸附能较小,表明吸附体系稳定。通过分析态密度、电荷密度差和能带结构等性质,可以得出结论:过渡金属原子的引入能有效增强气体分子与g-GaN之间的相互作用。The adsorption behaviors of intrinsic graphene-like GaN(g-GaN)and transition metal(TM)atom-doped g-GaN on Cl_(2)and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory.The results show that the adsorption of both Cl_(2)and CO on the intrinsic g-GaN was physi-sorbed,and since the adsorption energies of both systems were positive,it indicates that the systems are unstable.On the contrary,the adsorption energies of Cl_(2)and CO upon adsorption on Fe-and Co-doped g-GaN were negative and small,and the adsorption system is stable.By analyzing the properties of the density of states,charge density difference,and energy band structure,it can be concluded that the introduction of transition metal atoms can effec-tively enhance the interaction between gas molecules and g-GaN.

关 键 词：气体传感 类石墨烯GaN 吸附 过渡金属掺杂 

分 类 号：O474[理学—半导体物理] O483[理学—物理] O614.371