硫空位改性HfS_(2)单层吸附有毒气体分子的研究  

Study on adsorption of toxic gas molecules onHfS_(2)monolayer modified by sulfur vacancy

作　　者：陈国祥[1] 龙圆圆 杜瑞芸 刘迎港 CHEN Gouxiang;LONG Yuanyuan;DU Ruiyun;LIU Yinggang(School of Science,Xi'an Shiyou University,Xi'an 710065,China)

机构地区：[1]西安石油大学理学院,西安710065

出　　处：《功能材料》2023年第10期10111-10116,共6页Journal of Functional Materials

基　　金：国家自然科学基金项目(12004301);陕西数理基础科学研究项目(22JSY001);西安石油大学研究生创新与实践能力培养基金项目(YCS22113166)。

摘　　要：采用基于密度泛函理论的第一性原理计算方法,研究了本征HfS_(2)单层和S空位改性后的HfS_(2)单层(S_(V)-HfS_(2))吸附有毒有害气体CH_(4)、CO、H_(2)S、SO_(2)的最稳定构型、吸附能、电子结构以及气敏性能。结果表明,S空位改性使HfS_(2)性质由间接带隙半导体变为了金属性质,而且S_(V)-HfS_(2)单层对气体更加的敏感。为了进一步探究其作为高性能气敏材料的可能性,对S_(V)-HfS_(2)单层吸附CH_(4)、CO、H_(2)S、SO_(2)气体的吸附体系最稳定构型、能带结构、态密度、差分电荷密度以及电子局域函数进行了分析。研究表明,S空位改性HfS_(2)单层是一种稳定且有效的改性手段,有助于改善基底对CH_(4)、CO、H_(2)S、SO_(2)气体分子的吸附能力;SO_(2)吸附在S_(V)-HfS_(2)上的吸附能(3.245 eV)和电荷转移(1.149 e)最为显著,S_(V)-HfS_(2)基底对SO_(2)最敏感,有作为SO_(2)气体高效检测材料的潜力。研究结果将有助于HfS_(2)材料的气体传感器在有毒有害气体检测和治理方面的应用。The first principles calculation method based on density functional theory is used to study the most stable configuration,adsorption energy,electronic structure and gas-sensitive properties of the adsorption of toxic and harmful gases CH_(4),CO,H_(2)S and SO_(2)by the intrinsic HfS_(2)monolayer and the HfS_(2)monolayer modified by S vacancy(S_(V)-HfS_(2)).The results show that the properties of HfS_(2)changed from indirect band-gap semiconductor to metal by S-vacancy modification,and S_(V)-HfS_(2)monolayer is more sensitive to gas.In order to further explore the possibility of S_(V)-HfS_(2)as a high-performance gas-sensitive material,the adsorption system most stable configuration,band structure,state density,differential charge density and electron local function of S_(V)-HfS_(2)monolayer adsorbed CH_(4),CO,H_(2)S and SO_(2)gas were analyzed.The research shows that the S vacancy modified HfS_(2)monolayer is a stable and effective modification method,which helps to improve the adsorption capacity of the substrate for CH_(4),CO,H_(2)S and SO_(2)gas molecules.Not only that,the adsorption energy(3.245 eV)and charge transfer(1.149 e)of SO_(2)adsorbed by S_(V)-HfS_(2)are the most significant,and S_(V)-HfS_(2)substrate is the most sensitive to SO_(2)and has the potential to be used as an efficient detection material for SO_(2)gas.The results of this study will contribute to the application of HfS_(2)gas sensor in the detection and treatment of toxic and harmful gases.

关 键 词：HfS_(2)单层 S空位改性 气敏特性 第一性原理计算 

分 类 号：TB34[一般工业技术—材料科学与工程] X701[环境科学与工程—环境工程]