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

Abstract

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

CLC Number:

TP212
R587.1

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.

References

[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.

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

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	CHEN Dongmei, CHEN Yumei, WU Qingmei, ZHOU Zhixu. Crystal Structure and Density Functional Theory of 3-Tert-Butyl-1-(3-Hydroxyphenyl)Urea [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 523-529.
[2]	JIAN Xiaogang, TANG Jinyao, MA Qianli, HU Jibo, YIN Mingrui. Influence of Hydrogen Impurities in the Subsurface of CVD Diamond Films on Surface Activation Reaction [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 302-309.
[3]	REN Qian, LIU Ye, GAO Ting, ZHOU Zhixu, ZHAO Chunshen, CHAI Huifang. Crystal Structure and Density Functional Theory of 2,2-Bis(4-Chloro-2-Fluorobenzyl) Diethyl Malonate [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 338-344.
[4]	LI Pengtao, WANG Xin, LUO Xian, CHEN Jianxin. First-Principle Study on Structure and Thermodynamics Properties of Al_xGa_1-xN Nitride [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2212-2218.
[5]	LI Huiling, YANG Min, SUN Jin, LI Rongchun, WEI Rongmin. Synthesis, Crystal Structure and Theory Studies of a Cobalt Complex with Anion-Water Cluster [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2293-2299.
[6]	YE Wenjun, CHEN Yumei, CHEN Dongmei, GUO Qian, ZHOU Zhixu. Crystal Structure and Density Functional Theory of 5-Bromo-2-(4-Methylpiperidin-1-yl)Pyrimidine [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2116-2122.
[7]	HU Weixia, YANG Jixin, HUANG Kai, HE Rongxing. Charge Transport Properties of Spirofluorene-Based Hole Transport Materials [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2138-2143.
[8]	AN Xin-you;YANG Hui;REN Wei-yi;HE Zi-qi;CHEN Tai-hong;ZENG Ti-xian. Density Functional Theory Study on Electronic and Optical Properties of MgH2 [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2017, 46(5): 837-844.
[9]	. First-principles Study on Rare Earth Elements(Ce/Nd/Eu/Gd)and N Co-doped Rutile TiO2 [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2017, 46(2): 344-351.
[10]	REN Da-hua;XIANG Bao-yan;TAN Xing-yi;HU Cheng. Study on the Mechanism of Femtosecond Laser Induced Damage to Two Dimensional Hexagonal Boron Nitride [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2017, 46(11): 2207-2212.
[11]	ZUO Chao-chao;ZUO Ran;TONG Yu-zhen;ZHANG Guo-yi. Study on Surface Adsoption of m-plane GaN Grown by MOVPE [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2016, 45(8): 2022-2027.
[12]	JIANG Wei;LIU Ting-yu;SUN Ying;SUN Yu. Study on Intrinsic Point Defects in LaBr3 Crystal [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2016, 45(8): 2074-2078.
[13]	LIU Xu-dong;BI Xiao-guo;TANG Jian;CAI Yun-ping;SUN Xu-dong. Numerical Simulation of Temperature Distribution in Growth Chamber for Preparation of Rutile Single Crystal with Flame Fusion Method [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2016, 45(1): 138-145.
[14]	LI Ya-ke;XU Zhao-peng;ZHEN Xi-he;ZHANG Wen-xiu;WANG Si-si;BEN Yong-zhi. First-principle Study on Optical Properties of MgF2 Doped with Ca [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2016, 45(1): 246-251.
[15]	WANG Bao-liang;ZUO Ran;MENG Su-ci;CHEN Peng. Quantum Chemistry Study on Reaction Paths of GaN/AlN Grown by MOCVD [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2015, 44(8): 2237-2244.