本征O空位缺陷对ZnO表面甲醛吸附性质影响的密度泛函理论研究
Effect of Intrinsic O Vacancy Defects on the Adsorption Properties of Formaldehyde on ZnO Surface: A Density Functional Theory Study
DOI: 10.12677/APP.2020.106042, PDF,  被引量    科研立项经费支持
作者: 徐 沁：西南交通大学材料科学与工程学院，四川 成都；陈大志*：西南交通大学材料科学与工程学院，四川 成都；宁波浩渤工贸集团，浙江 宁波
关键词: 密度泛函理论；ZnO；O空位缺陷；气体吸附；Density Functional Theory； ZnO； O Vacancy Defects； Gas Adsorption
摘要: 甲醛因其来源广泛、危害大，而受到社会各界的极大关注，研制一种高效快捷的甲醛检测传感器迫在眉睫。本文通过密度泛函理论方法，研究了甲醛在本征O空位缺陷ZnO表面的吸附性质，结果表明，甲醛在缺陷ZnO表面发生了物理吸附，甲醛分子与ZnO的最近结合距离为2.123 Å，结合能为0.496 eV。同时，吸附过程中伴随着电子的转移，甲醛分子从缺陷ZnO中捕获电子0.055 e。进一步计算甲醛吸附前后的总体态密度变化，发现甲醛吸附使带隙中产生了杂质能级，改变了O空位缺陷ZnO的电导性质，从而产生甲醛敏感信号。该研究期望为基于ZnO薄膜的甲醛气体传感器的研究提供理论参考。
Abstract: Formaldehyde has attracted great attention due to its wide source and serious harm. Hence, it is urgent to develop an efficient and sensitive formaldehyde detection sensor. In this article, adsorp-tion behavior of formaldehyde on the surface of ZnO with O vacancy defects was investigated via density functional theory (DFT) method. The calculation results revealed that the adsorption be-tween formaldehyde molecule and ZnO was physical. The binding distance and the binding energy between formaldehyde molecules and ZnO are 2.123 Å and 0.496 eV respectively. Meanwhile, ad-sorption induced electron migration from ZnO to formaldehyde. The formaldehyde molecules trapped electrons from the defective ZnO by 0.055 e. Calculation of the variety of the density of states before and after formaldehyde adsorption was conducted and it is demonstrated that the adsorption of formaldehyde produced impurity levels in the interstitial band and affected the conductance of defective ZnO, thus generating formaldehyde sensitive signal. This study is expected to provide theoretical reference for the research of formaldehyde gas sensor based on ZnO film.
文章引用：徐沁, 陈大志. 本征O空位缺陷对ZnO表面甲醛吸附性质影响的密度泛函理论研究[J]. 应用物理, 2020, 10(6): 313-320. https://doi.org/10.12677/APP.2020.106042

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