原子与分子物理学报2024，Vol.41Issue(3)：17-25,9.DOI:10.19855/j.1000-0364.2024.031003
稀土X(X=La、Ce、Pr、Nd)修饰单层h-MoS2的NO气敏性
The NO gas sensitivity of monolayer h-MoS2 modified by rare earth X(X=La,Ce,Pr,Nd)
摘要
Abstract
In order to improve the NO gas sensitivity of h-MoS2,the effects of X(X=La,Ce,Pr,Nd)on the stability,adsorption characteristics,work function and V-I characteristics of h-MoS2 were studied by first principles.The results reveal that the formation energies of Mo substituted by X(X=La,Ce,Pr,Nd)are all negative,indicating that the doping system is easy to form and stable.Simultaneously,the Mulliken population of h-MoS2 after X doping is larger than that before doping,which also indicates that doping is conducive to the stability of the system.The adsorption energies of NO on the top of La and Ce are-1.215 eV,-1.225 eV,and the adsorption distances are 2.475 Å,2.854 Å respectively,which has obvious chemical adsorption charac-teristics.In the meantime,Hirshfeld charges are 0.213e and 0.325e,respectively,which has obvious receptor characteristics and improves gas sensitivity.La and Ce doping can obviously change work function,which also indicates that La and Ce can improve the NO gas sensitivity of h-MoS2.The electric field can effectively im-prove the adsorption strength of Pr doping system,increase the Hirshfeld charge,and change the work function.Therefore,the effect of electric field on Pr doping system is obvious.By analyzing the V-I curves of the doping systems,the currents of La and Ce doping systems increase from 0 to 5.3 μA and 4.8 μA,respectively.Howev-er,the currents of Pr and Nd doping systems increase from 0 to 2.2 μA and 1.2 μA,respectively.Therefore,the influence of La and Ce doping on the sensitivity of the system is obvious.关键词
单层h-MoS2/第一性原理/气敏性/吸附能/功函数Key words
Monolayer h-MoS2/First-principles/Gas sensitivity/Adsorption energy/Work function分类
数理科学引用本文复制引用
薛丽丽,高静,赵丽瑾,王芳,王伟,张一鸣..稀土X(X=La、Ce、Pr、Nd)修饰单层h-MoS2的NO气敏性[J].原子与分子物理学报,2024,41(3):17-25,9.基金项目
山东省重点研发计划(202054361) （202054361）
山东省产品质量检验研究院标准化项(2019ZJKY028) （2019ZJKY028）
吉林省重点研发计划项目(ZY20200526147) （ZY20200526147）
