4d金属掺杂增强SnO2对丙酮光学传感特性的理论分析

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (12): 2339-2346.

4d金属掺杂增强SnO₂对丙酮光学传感特性的理论分析

付岳^1,2, 冯庆^1,2, 牟芷瑶^1,2, 高鑫^1,2, 朱洪强^1,2

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

收稿日期:2021-08-02 出版日期:2021-12-15 发布日期:2022-01-06
通讯作者: 冯庆,教授。E-mail:23650574@qq.com
作者简介:付岳(1998—),男,重庆市人,硕士研究生。E-mail:1525658807@qq.com
基金资助:
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)

Theoretical Analysis of 4d Metal Doping to Enhance the Optical Sensing Properties of SnO₂ to Acetone

FU Yue^1,2, FENG Qing^1,2, MOU Zhiyao^1,2, GAO Xin^1,2, ZHU Hongqiang^1,2

1. Chongqing Key Laboratory on Optoelectronic Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;
2. Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 400047, China

Received:2021-08-02 Online:2021-12-15 Published:2022-01-06

摘要/Abstract

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SnO₂(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SnO₂(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SnO₂的禁带宽度改善最大;Ru掺杂对于金红石相SnO₂(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SnO₂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。

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

Abstract: 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 SnO₂(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 SnO₂ 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.

Key words: optical material, acetone gas, metal impurity, rutile, density functional theory, optical gas sensing

中图分类号:

TP212
R587.1

付岳, 冯庆, 牟芷瑶, 高鑫, 朱洪强. 4d金属掺杂增强SnO₂对丙酮光学传感特性的理论分析[J]. 人工晶体学报, 2021, 50(12): 2339-2346.

FU Yue, FENG Qing, MOU Zhiyao, GAO Xin, ZHU Hongqiang. Theoretical Analysis of 4d Metal Doping to Enhance the Optical Sensing Properties of SnO₂ to Acetone[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2339-2346.

参考文献

[1] TASSOPOULOS C N, BARNETT D, RUSSELL FRASER T. Breath-acetone and blood-sugar measurements in diabetes[J]. The Lancet, 1969, 293(7609): 1282-1286.
[2] MAKISIMOVICH N, VOROTYNTSEV V, NIKITINA N, et al. Adsorption semiconductor sensor for diabetic ketoacidosis diagnosis[J]. Sensors and Actuators B: Chemical, 1996, 36(1/2/3): 419-421.
[3] PHILLIPS M. Method for the collection and assay of volatile organic compounds in breath[J]. Analytical Biochemistry, 1997, 247(2): 272-278.
[4] TURNER C, WALTON C, HOASHI S, et al. Breath acetone concentration decreases with blood glucose concentration in type Ⅰ diabetes mellitus patients during hypoglycaemic clamps[J]. Journal of Breath Research, 2009, 3(4): 046004.
[5] LORD H, YU Y F, SEGAL A, et al. Breath analysis and monitoring by membrane extraction with sorbent interface[J]. Analytical Chemistry, 2002, 74(21): 5650-5657.
[6] SCHWARZ K, PIZZINI A, ARENDACKÁ B, et al. Breath acetone: aspects of normal physiology related to age and gender as determined in a PTR-MS study[J]. Journal of Breath Research, 2009, 3(2): 027003.
[7] ERANNA G, JOSHI B C, RUNTHALA D P, et al. Oxide materials for development of integrated gas sensors: a comprehensive review[J]. Critical Reviews in Solid State and Materials Sciences, 2004, 29(3/4): 111-188.
[8] SINGH G, VIRPAL, SINGH R C. Highly sensitive gas sensor based on Er-doped SnO₂ nanostructures and its temperature dependent selectivity towards hydrogen and ethanol[J]. Sensors and Actuators B: Chemical, 2019, 282: 373-383.
[9] LI G J, CHENG Z X, XIANG Q, et al. Bimetal PdAu decorated SnO₂ nanosheets based gas sensor with temperature-dependent dual selectivity for detecting formaldehyde and acetone[J]. Sensors and Actuators B: Chemical, 2019, 283: 590-601.
[10] HODGKINSON J, TATAM R P. Optical gas sensing: a review[J]. Measurement Science and Technology, 2013, 24(1): 012004.
[11] DINH T V, CHOI I Y, SON Y S, et al. A review on non-dispersive infrared gas sensors: improvement of sensor detection limit and interference correction[J]. Sensors and Actuators B: Chemical, 2016, 231: 529-538.
[12] DONG M, ZHENG C T, MIAO S Z, et al. Development and measurements of a mid-infrared multi-gas sensor system for CO, CO₂ and CH₄ detection[J]. Sensors, 2017, 17(10): 2221.
[13] GAO C S, ZHANG Y Y, YANG H R, et al. A DFT study of In doped Tl₂O: a superior NO₂ gas sensor with selective adsorption and distinct optical response[J]. Applied Surface Science, 2019, 494: 162-169.
[14] SINGH N, UMAR A, SINGH N, et al. Highly sensitive optical ammonia gas sensor based on Sn Doped V₂O₅ Nanoparticles[J]. Materials Research Bulletin, 2018, 108: 266-274.
[15] VIJAYAKUMAR S, VADIVEL S. Fiber optic ethanol gas sensor based WO₃ and WO₃/gC₃N₄ nanocomposites by a novel microwave technique[J]. Optics & Laser Technology, 2019, 118: 44-51.
[16] WU M R, LI W Z, TUNG C Y, et al. NO gas sensor based on ZnGa₂O₄ epilayer grown by metalorganic chemical vapor deposition[J]. Scientific Reports, 2019, 9: 7459.
[17] BOZHEYEV F, AKINOGLU E M, WU L H, et al. Effect of Mo-doping in SnO₂ thin film photoanodes for water oxidation[J]. International Journal of Hydrogen Energy, 2020, 45(58): 33448-33456.
[18] LIU J Q, ZHANG H P, LI Y L, et al. Enhanced Vis-NIR light absorption and thickness effect of Mo-modified SnO₂ thin films: a first principle calculation study[J]. Results in Physics, 2021, 23: 103997.
[19] KOU X Y, MENG F Q, CHEN K, et al. High-performance acetone gas sensor based on Ru-doped SnO₂ nanofibers[J]. Sensors and Actuators B: Chemical, 2020, 320: 128292.
[20] KOU X Y, XIE N, CHEN F, et al. Superior acetone gas sensor based on electrospun SnO₂ nanofibers by Rh doping[J]. Sensors and Actuators B: Chemical, 2018, 256: 861-869.
[21] LIU D, PAN J L, TANG J H, et al. Ag decorated SnO₂ nanoparticles to enhance formaldehyde sensing properties[J]. Journal of Physics and Chemistry of Solids, 2019, 124: 36-43.
[22] MANASSIDIS I, GONIAKOWSKI J, KANTOROVICH L N, et al. The structure of the stoichiometric and reduced SnO₂(110) surface[J]. Surface Science, 1995, 339(3): 258-271.
[23] KÜFNER S, SCHLEIFE A, HÖFFLING B, et al. Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO₂[J]. Physical Review B, 2012, 86(7): 075320.
[24] TRANI F, CAUSÀ M, NINNO D, et al. Density functional study of oxygen vacancies at theSnO₂ surface and subsurface sites[J]. Physical Review B, 2008, 77(24): 245410.
[25] PFROMMER B G, CÔTÉ M, LOUIE S G, et al. Relaxation of crystals with the quasi-Newton method[J]. Journal of Computational Physics, 1997, 131(1): 233-240.
[26] CHAUDHARY V A, MULLA I S, VIJAYAMOHANAN K, et al. Hydrocarbon sensing mechanism of surface ruthenated tin oxide: an in situ IR, ESR, and adsorption kinetics study[J]. The Journal of Physical Chemistry B, 2001, 105(13): 2565-2571.
[27] CIRIACO F, CASSIDEI L, CACCIATORE M, et al. First principle study of processes modifying the conductivity of substoichiometric SnO₂ based materials upon adsorption of CO from atmosphere[J]. Chemical Physics, 2004, 303(1/2): 55-61.
[28] 沈学础. 半导体光谱和光学性质[M]. 2版. 北京:科学出版社, 1992.
SHEN X C. Semiconductor spectrum and optical properties[M]. 2nd ed. Beijing: Science Press, 1992.

4d金属掺杂增强SnO₂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 SnO₂ to Acetone

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

本文评价

[1]	刘国峰, 左然. GaN-MOVPE气相自由基反应的量子化学研究[J]. 人工晶体学报, 2021, 50(3): 469-476.
[2]	陈冬梅, 陈玉梅, 吴清梅, 周志旭. 3-叔丁基-1-(3-羟基苯基)脲的晶体结构及密度泛函理论研究[J]. 人工晶体学报, 2021, 50(3): 523-529.
[3]	简小刚, 唐金垚, 马千里, 胡吉博, 尹明睿. CVD金刚石薄膜亚表面层氢杂质对表面活化反应的影响[J]. 人工晶体学报, 2021, 50(2): 302-309.
[4]	任倩, 刘叶, 高婷, 周志旭, 赵春深, 柴慧芳. 2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究[J]. 人工晶体学报, 2021, 50(2): 338-344.
[5]	李鹏涛, 王鑫, 罗贤, 陈建新. Al_xGa_1-xN氮化物结构和热力学性质的第一性原理研究[J]. 人工晶体学报, 2021, 50(12): 2212-2218.
[6]	李慧玲, 杨敏, 孙金, 李荣春, 魏荣敏. 一例含阴离子水簇的钴配合物的合成、结构及理论研究[J]. 人工晶体学报, 2021, 50(12): 2293-2299.
[7]	叶文君, 陈玉梅, 陈冬梅, 郭倩, 周志旭. 5-溴-2-(4-甲基哌啶-1-基)嘧啶的晶体结构及密度泛函理论研究[J]. 人工晶体学报, 2021, 50(11): 2116-2122.
[8]	胡伟霞, 杨记鑫, 黄凯, 何荣幸. 螺芴类空穴传输材料的电荷传输性质研究[J]. 人工晶体学报, 2021, 50(11): 2138-2143.
[9]	候凤娟;梅大江;汪伟康;吴远东. 四配位硫属中红外非线性光学材料结构-性能分析[J]. 人工晶体学报, 2020, 49(8): 1427-1442.
[10]	陈莹;袁泽锐;方攀;谢婧;张羽;尹文龙;康彬. 新型红外非线性光学晶体SrCdGeSe4生长与性质表征[J]. 人工晶体学报, 2020, 49(8): 1505-1508.
[11]	周嘉政;楚羽;李俊杰;艾力江·阿卜杜如苏力;蒋相站;黄以能;潘世烈. Ba7AgGa5S15:一种新型混合金属硫化物的非线性光学性能研究[J]. 人工晶体学报, 2020, 49(8): 1509-1516.
[12]	耿邦杰;左然. 硅晶体生长固液界面形貌研究[J]. 人工晶体学报, 2020, 49(5): 804-810.
[13]	田文, 陈太红, 孔博, 曾体贤, 安辛友. AgAlSe₂晶体高压相变的第一性原理研究[J]. 人工晶体学报, 2020, 49(2): 210-216.
[14]	牛楠楠;左然. AlN的MOCVD生长中表面吸附的量子化学研究[J]. 人工晶体学报, 2019, 48(7): 1268-1274.
[15]	陈令;王景芹;朱艳彩;张广智;包志周. La-W共掺杂对AgSnO2触头材料热性能影响的仿真分析[J]. 人工晶体学报, 2019, 48(11): 2056-2061.