4d金属掺杂增强SnO_(2)对丙酮光学传感特性的理论分析  

Theoretical Analysis of 4d Metal Doping to Enhance the Optical Sensing Properties of SnO_(2) to Acetone

作　　者：付岳 冯庆[1,2] 牟芷瑶 高鑫 朱洪强[1,2] FU Yue;FENG Qing;MOU Zhiyao;GAO Xin;ZHU Hongqiang(Chongqing Key Laboratory on Optoelectronic Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 400047, China)

机构地区：[1]重庆师范大学物理与电子工程学院,重庆市光电功能材料重点实验室,重庆401331 [2]重庆师范大学光学工程重点实验室,重庆400047

出　　处：《人工晶体学报》2021年第12期2339-2346,共8页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61274128);重庆市自然科学基金(2014jcyjA50015,cstc2019jcyj-msxm0953);重庆市教委项目(KJQN201800510)。

摘　　要：通过检测人体呼出气体中的微量丙酮可以筛查出早期的糖尿病患者,因此寻找能进行微量丙酮气体灵敏探测的材料是一个研究热点。本文计算4d金属杂质Mo、Ru、Rh、Ag掺杂金红石相SnO_(2)(110)表面吸附丙酮分子后的表面电荷布居(氧化还原性能)、态密度、光学性质以及吸附稳定性,讨论了4d金属杂质掺杂对金红石相SnO_(2)(110)表面光学气敏传感特性的影响。研究结果发现:各金属杂质对表面的氧化还原性能都有着不同程度的影响;4d电子在费米能级附近形成杂质峰,其中Ru-4d电子引入的杂质峰最大,离费米能级最近,对SnO_(2)的禁带宽度改善最大;Ru掺杂对于金红石相SnO_(2)(110)表面在可见光范围内(400~760 nm)的光学性质的改善相对于Mo、Rh、Ag掺杂也有着较大的优势;所有的掺杂表面都能自发吸附丙酮分子,吸附后稳定性为:Ru>Rh>Ag>Mo。结论表明,Ru掺杂的SnO_(2)作为较为有效的丙酮光学气敏探测材料,有望通过探测人体呼出气体中的丙酮从而达到改善糖尿病的早期发现和诊断的效率。Early diabetic patients can be screened out by detecting trace amounts of acetone in human exhaled breath.Therefore,it is a research hotspot to find materials that can detect trace amounts of acetone gas.This paper calculates rutile SnO_(2)(110)surface charge population(redox performance),density of states,optical properties and adsorption stability after adsorbing acetone molecules,which doped by 4d metal impurities Mo,Ru,Rh,Ag.The effect of 4d metal impurity on optical gas sensing properties was discussed.The results show that:each impurity has varying degrees of influence on the surface redox performance;4d electrons form impurity peaks near Fermi level.The impurity peak introduced by Ru-4d electrons is the largest,which closest to Fermi level,and the band gap improvement is the greatest;compared to Mo,Rh,and Ag impurity,Ru impurity has the best optical properties in the visible light range(400~760 nm);acetone molecules can be adsorbed on all doped surfaces spontaneously,and the stability order is:Ru>Rh>Ag>Mo.The conclusion shows that Ru-doped SnO_(2) is a more effective optical gas detection material for acetone,which is expected to improve the efficiency of early detection and diagnosis of diabetes by detecting acetone in human exhaled breath.

关 键 词：光学材料 丙酮气体 金属杂质 金红石 密度泛函理论 光学气敏传感 

分 类 号：TP212[自动化与计算机技术—检测技术与自动化装置] R587.1[自动化与计算机技术—控制科学与工程]