C/Ru共掺杂金红石型TiO_(2)对甲醛光学气敏特性的影响  

Effect of C/Ru co-doped rutile TiO_(2) surface on optical gas sensitive properties of formaldehyde

作　　者：牟芷瑶 冯庆[1,2] 付岳 高鑫 朱洪强 MOU Zhiyao;FENG Qing;FU Yue;GAO Xin;ZHU Hongqiang(College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;Chongqing Key Laboratory on Optoelectronic Functional Materials, Chongqing 401331, China)

机构地区：[1]重庆师范大学物理与电子工程学院,重庆401331 [2]重庆市光电功能材料重点实验室,重庆401331

出　　处：《功能材料》2021年第9期9183-9190,共8页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(61274128);重庆市自然科学基金资助项目(csts2019jcyj-msxm0953);重庆市教委项目资助项目(KJQN201800510)。

摘　　要：光学气敏效应是材料表面与探测气体的相互作用引起材料光学性质变化,从而探测到气体含量,是一种高灵敏度、可靠的检测气体含量的方法。金属氧化物半导体由于禁带附近的电子性质活跃,常被作为光学气敏材料。甲醛(HCHO)是一种房间装修过程中常见的室内空气污染物,是室内气体环境主要污染源。本文通过在金红石型TiO_(2)(110)表面分别掺杂C、Ru和共掺C/Ru元素,分析表面吸附甲醛分子的光学气敏性质变化的原因,发现杂质元素的2p和4d电子协同作用,使材料气敏特性显著提高。利用基于密度泛函理论的第一性原理平面波超软赝势法,分析材料表面结构、态密度、电荷布居、光学性质以及选择性。研究发现,在HCHO气体环境下,杂质元素增强了金红石表面的氧化性,而C/Ru共掺杂的体系表面光学气敏效应最显著。C/Ru共掺杂使材料表面有更佳的光学气敏传感特性,对低浓度HCHO的灵敏探测是一种有效的探测方法。The optical gas-sensitive effect is the interaction between the material surface and the detection gas,causing a change in material optical properties and thus detecting the gas content.It is a gas content detection method with high sensitivity and reliability.Metal oxide semiconductors are often used as optical gas-sensitive materials due to their active electronic properties near the forbidden band.HCHO is a common indoor air pollutant and is the main source of indoor gas enviro nment pollution.In this paper,we analyze the reasons for the optical gas-sensitive properties change of adsorbed formaldehyde molecules on rutile TiO_(2)(110)surface,which doped by C,Ru and C/Ru co-doped respectively.It is found that the 2p and 4d electrons of impurity elements act in concert to significantly improving the material gas-sensitive properties.The material surface structures,density of states,Mulliken populations,optical properties and selectivity are analyzed by using first principle plane wave super-soft pseudopotential method based on density generalized theory.The studies have shown that the impurity elements enhance rutile surface oxidation under formaldehyde gas enviro nment.And the surface optical gas-sensitive effect with C/Ru co-doping is the most significant.Therefore,the C/Ru co-doped surface has better optical gas-sensitive sensing properties,and the sensitive detection of low concentration of HCHO is an effective detection method.

关 键 词：光学气敏效应 HCHO气体 密度泛函理论 TiO_(2) 掺杂 

分 类 号：O469[理学—凝聚态物理]