PH3 gas adsorption on S and Mo vacancy MoS2 monolayer: a first principle study
Source abstract
Abstract
The sensing nature and change in the electron transport behavior of S vacancy armchair MoS2 (AmS-MoS2), Mo vacancy armchair MoS2 monolayer (AmMo-MoS2), S vacancy zigzag MoS2 (ZigS-MoS2), and zigzag Mo vacancy MoS2 (ZigMo-MoS2) monolayer before and after PH3 adsorption were theoretically investigated using Density Functional Theory (DFT) in combination with Non-Equilibrium Greens Function (NEGF) based on first principle calculations. To study the feasibility of armchair and zigzag MoS2 device as PH3 gas sensor, we conducted an analysis of the changes in the geometrical structures, density of states (DOS), transmission spectrum, and I–V characteristic. Our results predicted that PH3 adsorption on all four devices is through van der Waals interactions. Among the four devices, AmMo-MoS2 shows enhanced adsorption behavior with the adsorption energy − 1.8048 eV and charge transfer of − 0.2120e. The I–V characteristic of AmMo-MoS2 shows a significant change in the conductivity compared with the other devices. Thus, our work concluded that AmMo-MoS2 is considered to be a better device for PH3 adsorption compared with the other devices.
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Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Advanced Thermoelectric Materials and Devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (36)
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