Ir掺杂MoSe_(2)吸附气体分子的第一性原理研究  

First-Principle Study of Gas Molecule Adsorption on Ir-Doped MoSe_(2)

作　　者：赵春磊 吴宇阳 李卫[1,2] 许巍 陈青云 任青颖 Zhao Chunlei;Wu Yuyang;Li Wei;Xu Wei;Chen Qingyun;Ren Qingying(College of Electronic and Optical Engineering&College of Flexible Electronics(Future Technology),Nanjing University of Posts and Telecommunications,Nanjing 210023,China;College of Integrated Circuit Science and Engineering(Industry-Education Integration School),Nanjing University of Posts and Telecommunications,Nanjing 210023,China)

机构地区：[1]南京邮电大学电子与光学工程学院、柔性电子(未来技术)学院,南京210023 [2]南京邮电大学集成电路科学与工程学院(产教融合学院),南京210023

出　　处：《微纳电子技术》2024年第7期18-29,共12页Micronanoelectronic Technology

基　　金：江苏省高等学校自然科学研究重大项目(20KJA510001);江苏省“六大人才”高峰高层次人才计划;江苏省高校青蓝工程中青年学术带头人计划项目。

摘　　要：基于第一性原理,通过密度泛函理论(DFT)分析了CO、SO_(2)、H_(2)S、NH_(3)、CH_(4)和C3H6O气体分子在掺杂贵金属Ir的MoSe_(2)体系上的吸附,研究了基底材料的能带结构和电子性质,以及目标气体分子与掺杂Ir的MoSe_(2)之间的吸附能、吸附距离、电荷转移、态密度、功函数和恢复时间。计算结果表明Ir掺杂后材料的形成能为-5.43 eV,表明掺杂Ir原子是自发的放热反应,在Se空位的MoSe_(2)超胞中掺杂Ir原子后体系是稳定的。材料的带隙从掺杂前的1.46 eV降至掺杂后的0.77 eV,说明掺杂增大了基底材料的载流子浓度,提高了材料表面的转移电荷量。相比本征体系,掺杂体系增大了SO_(2)、H_(2)S和NH_(3)吸附能,显著缩短了吸附距离,提高了二维MoSe_(2)对气体分子的吸附能力,增加了转移电荷量,增强了气体分子与基底表面的电子相互作用,从而提高了二维MoSe_(2)对SO_(2)、H_(2)S和NH_(3)的气敏性能,为开发基于MoSe_(2)的高性能气体传感器提供了理论参考。Based on first-principle,the adsorption of CO,SO_(2),H_(2)S,NH_(3),CH_(4)and C3H6O gas molecules on Ir-doped MoSe_(2)was analyzed by density functional theory(DFT).The band structure and electron properties of the substrate material,as well as the adsorption energy,adsorption distance,charge transfer,density of states,work function and recovery time between the target gas molecules and Ir-doped MoSe_(2)were investigated.The results of the calculations show that the formation energy of the material after Ir doping is-5.43 eV,indicating that the doping of Ir atom is a spontaneous exothermic reaction,and the system is stable after doping Ir atoms in MoSe_(2)supercell with Se vacancy.The band gap of the material decreases from 1.46 eV before doping to 0.77 eV after doping,indicating that the carrier concentration of the substrate material is increased,which improves the amount of transfer charge on the surface of the material.Compared to the intrinsic system,the adsorption energy of the doped system to SO_(2),H_(2)S and NH_(3)are increased,and the adsorption distance are significantly shortened,which improves the adsorption capacity of two dimensional MoSe_(2)to gas molecules,and the amount of transfer charge is increased,which enhances the electron interactions between the gas molecules and the substrate surface,and thus improves the gas-sensitive properties of the two dimensional MoSe_(2)to SO_(2),H_(2)S and NH_(3),providing a theoretical reference for the development of highperformance gas sensors based on MoSe_(2).

关 键 词：第一性原理 密度泛函理论(DFT) 掺杂 MoSe_(2) 气体传感器 

分 类 号：O472.1[理学—半导体物理]