Comparative DFT investigation of 1T and 2H phase Janus TaSSe monolayers as potential sensors for toxic gas molecules
In this study, Density functional theory (DFT) calculations were employed to investigate a comparative analysis of the gas-sensing performance of 2D Janus TaSSe monolayers in both 1T and 2H structural phases. The adsorption characteristics of several toxic gases, including AsH3, H2S, NH3, COCl2, O3, and PH3, were analyzed. Our results indicate that the 1T phase is thermodynamically more stable and exhibits stronger gas–surface interactions compared to the 2H phase. Among the
Researchers have utilized density functional theory to compare the gas-sensing capabilities of two structural phases, 1T and 2H, of Janus TaSSe monolayers. The study analyzed the interaction of these materials with toxic gases like arsine (AsH3), hydrogen sulfide (H2S), ammonia (NH3), phosgene (COCl2), ozone (O3), and phosphine (PH3).
The 1T phase demonstrated greater stability and stronger interactions with the tested gases, particularly AsH3, which exhibited the highest adsorption energy. While the adsorption is primarily physical, the materials show potential for efficient regeneration. The 1T phase appears more sensitive overall, whereas the 2H phase offers faster recovery times for less strongly interacting gases.
This research could lead to the development of new, highly sensitive, and rapidly recovering sensors for detecting dangerous airborne chemicals.
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