期刊
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
卷 81, 期 5, 页码 409-418出版社
KOREAN PHYSICAL SOC
DOI: 10.1007/s40042-022-00541-8
关键词
MoS2; Defects; Adsorption properties; First principles
资金
- National Natural Science Foundation of China [61875235]
- BJTU High Performance Computing facilities
This study investigates the impact of different point defects on the adsorption properties of MoS2 monolayers for SO2, revealing that the V-MoS6-MoS2 defect exhibits the best adsorption properties.
As a two-dimensional semiconductor material, molybdenum disulfide (MoS2) is extensively applied to sulfur dioxide (SO2) gas sensor. However, point defects will inevitably be produced in the preparation of MoS2, which significantly affect the adsorption properties of MoS2. Thus, understanding the properties of different point defects is essential for the successful application of MoS2. In this work, four types of point defects (V-S-MoS2, V-S2-MoS2, V-MoS3-MoS2 and V-MoS6-MoS2) of monolayers MoS2 were proposed, and the adsorption characteristics of SO2 on four typical defective MoS2 monolayers were investigated based on first principles. The adsorption models were established to calculate the electronic properties and adsorption parameters of the adsorption systems. The results show that V-MoS6-MoS2 defect has excellent adsorption properties for SO2 due to its largest adsorption energy, charge transfer and electrical response. The obtained results will contribute to the understanding of the effects on the MoS2 monolayers with different defects for SO2 sensing application.
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