A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method
For the relevant properties of pristine and doped (Si, P, Se, Te, As) monolayer WS before and after the adsorption of CO, CO, N, NO, NO and O, density functional theory (DFT) calculations are made. Calculation results reveal that the monolayer WS doped with P and As atoms can be substrate materials for NO and NO gas sensors. However, after the subsequent CDD and ELF calculations, it is found that P-doped monolayer WS adsorbs NO and NO in a chemical way, while As-doped monolayer WS adsorbs NO and NO in a physical way. Also, the charge transfer between As-doped monolayer WS and NO is relatively small and not easily detected. Besides, As-doped monolayer WS system exhibits greater differences in optical properties (the imaginary part of reflectivity and dielectric function) before and after the adsorption of NO gas than before and after adsorption of NO gas. These differences in optical properties assist sensor devices in making gas adsorption-related judgments. Through the analysis of the recovery time, DOS and PDOS, As-doped monolayer WS is also verified to be a promising NO sensing material, whose recovery time is calculated to be as short as 0.169 ms at 300 K.
First ; Corresponding
National Key Research and Development Program of China[2018YFE0204600];Shenzhen Fundamental Research Program[JCYJ20200109140822796];
|WOS Research Area|
Science & Technology - Other Topics ; Physics
Nanoscience & Nanotechnology ; Physics, Condensed Matter
|WOS Accession No|
|EI Accession Number|
Charge transfer ; Chemical sensors ; Density functional theory ; Gas adsorption ; Nitrogen oxides ; Optical properties ; Selenium compounds ; Silicon ; Tellurium compounds ; Tungsten compounds
|ESI Classification Code|
Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Light/Optics:741.1 ; Chemistry:801 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4
|ESI Research Field|
Cited Times [WOS]:1
|Document Type||Journal Article|
|Department||SUSTech Institute of Microelectronics|
1.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China
2.Harbin Institute of Technology,Harbin,150001,China
3.Academy for Engineering & Technology,Fudan University,Shanghai,200433,China
4.College of Optoelectronic Engineering,Chongqing University,Chongqing,400044,China
5.College of Optoelectronic Engineering,Chongqing University of Posts and Telecommunications,Chongqing,400065,China
6.Electronic Components,Technology and Materials,Delft University of Technology,2628 CD Delft,Netherlands
|First Author Affilication||SUSTech Institute of Microelectronics|
|Corresponding Author Affilication||SUSTech Institute of Microelectronics|
|First Author's First Affilication||SUSTech Institute of Microelectronics|
Hou，Shuhan,Wang，Zhaokun,Yang，Huiru,et al. A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2022,144.
Hou，Shuhan.,Wang，Zhaokun.,Yang，Huiru.,Jiang，Jing.,Gao，Chenshan.,...&Ye，Huaiyu.(2022).A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,144.
Hou，Shuhan,et al."A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 144(2022).
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