A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

Hou，Shuhan1; Wang，Zhaokun1; Yang，Huiru1,2; Jiang，Jing3; Gao，Chenshan1; Liu，Yufei4; Tang，Xiaosheng5; Ye，Huaiyu1,6

2022-10-01

10.1016/j.physe.2022.115446

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES   影响因子和分区

1386-9477

1873-1759

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.

SCI ; EI

英语

第一 ; 通讯

National Key Research and Development Program of China[2018YFE0204600];Shenzhen Fundamental Research Program[JCYJ20200109140822796];

Science & Technology - Other Topics ; Physics

Nanoscience & Nanotechnology ; Physics, Condensed Matter

WOS:000860740400006

ELSEVIER

20223412612158

Charge transfer ; Chemical sensors ; Density functional theory ; Gas adsorption ; Nitrogen oxides ; Optical properties ; Selenium compounds ; Silicon ; Tellurium compounds ; Tungsten compounds

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

PHYSICS

2-s2.0-85136136763

Scopus

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

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).