期刊
ACS SENSORS
卷 4, 期 10, 页码 2646-2653出版社
AMER CHEMICAL SOC
DOI: 10.1021/acssensors.9b01044
关键词
monolayers; substitution; adsorption; conductivity; work function
资金
- Australian Government
- University of Queensland Research Computing Centre
- Swedish Research Council (VR)
- Carl Tryggers Stiftelse for Vetenskaprig Forskning and StandUp
- Australian Research Council (ARC) [FT170100373]
The quest for a suitable material with the potential of capturing toxic nitrogen-containing gases (NH3, NO, and NO2) has motivated us to explore the structural, electronic, and gas-sensing properties of transition metal dichalcogenides (TMDs); MoSe2 and MoTe2. Spin-polarized density functional theory (DFT) calculations demonstrate weak binding of nitrogen-containing gases (NCGs) with the pristine TMDs, which limits the use of the latter as efficient sensing materials. However, suitable elemental substitutions improve the binding mechanism enormously. Our dispersion-corrected DFT calculations revealed that Se (Te) substitution with Ge (Sb) in MoSe2 (MoTe2) not only enhances the binding energies but also causes a significant variation in the electronic properties and work functions. A charge-transfer mechanism based on Bader analysis indicates that transfer of charges from MoSe2-Ge (MoTe2-Sb) to the NCGs is responsible for the improvement in the binding characteristics. Based on our findings, it is evident that 2.08% of elemental substitutional makes both MoSe2 and MoTe2 promising materials for NH3, NO, and NO2 gas sensing.
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