期刊
IEEE ELECTRON DEVICE LETTERS
卷 42, 期 4, 页码 573-576出版社
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/LED.2021.3059667
关键词
Adsorption; Two dimensional displays; Sensors; Atomic layer deposition; Sensitivity; Gas detectors; Charge transfer; Density functional theory; nonequilibrium Green' s function; 2D material; adsorption; gas sensor
资金
- Training Program of the Major Research Plan of the National Natural Science Foundation of China [91964103]
- Natural Science Foundation of Jiangsu Province [BK20180071]
By combining density functional theory and nonequilibrium Green's function, the study systematically investigates the adsorption and sensing properties of SO2, SO3, and NO2 on 2D pentagonal PdSe2. The results show that PdSe2 monolayer exhibits higher sensitivity to NO2 and SO3 gases, making it a potential gas sensing material with high sensitivity.
In this letter, we systematically study the adsorption and sensing properties of SO2, SO3 and NO2 on 2D pentagonal PdSe2 by combining density functional theory and nonequilibrium Green's function. The calculated adsorption energy, charge transfer, electron localization functional, and density of states indicate PdSe2 monolayer is more sensitive to NO2 and SO3 gases than other gases. Moreover, the current-voltage curve of PdSe2 monolayer shows a significant difference after adsorption of NO2 and the sensitivity is up to 399%. Thus, PdSe2 monolayer has the potential to be a gas sensing material in detecting toxic NO2 with high sensitivity and excellent reusability.
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