Highly selective adsorption on sise monolayer and effect of strain engineering: A DFT study

Zhou, Quan1; Liu, Lian1; Liu, Qipeng1; Wang, Zeping1; Gao, Chenshan1; Liu, Yufei1,2; Ye, Huaiyu3,4

2020

10.3390/s20040977

SENSORS   影响因子和分区

1424-8220

1424-8220

The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference (CDD), electron localization function (ELF), and band structure. It shows high selective adsorption on SiSe monolayer that some gas molecules like SO2, NO, and NO2 are chemically adsorbed, while the NH3 molecule is physically adsorbed, the rest of the molecules are weakly adsorbed. Moreover, stress is applied to the SiSe monolayer to improve the adsorption strength of NH3. It has a tendency of increment with the increase of compressive stress. The strongest physical adsorption energy (−0.426 eV) is obtained when 2% compressive stress is added to the substrate in zigzag direction. The simple desorption is realized by decreasing the stress. Furthermore, based on the similar adsorption energy between SO2 and NH3 molecules, the co-adsorption of these two gases are studied. The results show that SO2 will promote the detection of NH3 in the case of SO2-NH3 /SiSe configuration. Therefore, SiSe monolayer is a good candidate for NH3 sensing with strain engineering.
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

SiSe monolayer sensor DFT adsorption stress

EI ; SCI

英语

通讯

[2019B010131001] ; [2018YFE0204600] ; National Natural Science Foundation of China[51706029]

Chemistry ; Engineering ; Instruments & Instrumentation

Chemistry, Analytical ; Engineering, Electrical & Electronic ; Instruments & Instrumentation

WOS:000522448600028

MDPI AG, Postfach, Basel, CH-4005, Switzerland

20200808193254

Adsorption ; Ammonia ; Compressive stress ; Density functional theory ; Molecules ; Monolayers ; Nitrogen oxides ; Selenium compounds ; Sensors ; Silicon ; Stresses

Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Chemical Operations:802.3 ; Inorganic Compounds:804.2 ; Atomic and Molecular Physics:931.3

CHEMISTRY

EV Compendex

1.Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing; 400044, China
2.Centre for Intelligent Sensing Technology, College of Optoelectronic Engineering, Chongqing University, Chongqing; 400044, China
3.School of Microelectronics, Southern University of Science and Technology, Shenzhen; 518055, China
4.Shenzhen Institute of Wide-Bandgap Semiconductors, No.1088, Xueyuan Rd., Xili, Nanshan District, Shenzhen; Guangdong; 518055, China

Zhou, Quan,Liu, Lian,Liu, Qipeng,et al. Highly selective adsorption on sise monolayer and effect of strain engineering: A DFT study[J]. SENSORS,2020,20(4).

Zhou, Quan.,Liu, Lian.,Liu, Qipeng.,Wang, Zeping.,Gao, Chenshan.,...&Ye, Huaiyu.(2020).Highly selective adsorption on sise monolayer and effect of strain engineering: A DFT study.SENSORS,20(4).

Zhou, Quan,et al."Highly selective adsorption on sise monolayer and effect of strain engineering: A DFT study".SENSORS 20.4(2020).