Abstract
In this paper, we by first-principles theory investigated the Pt-doping behavior on the pristine HfSe2 monolayer and the adsorption and sensing performance of Pt-doped HfSe2 (Pt-HfSe2) monolayer upon SO2 and SOF2 molecule to exploit its sensing potential. Results indicate the Pt dopant prefers to be trapped at the TSe1 site with binding force (Eb) of −4.38 eV. Pt-HfSe2 monolayer has more desirable adsorption performance upon SO2 compared with SOF2, with higher adsorption energy and charge-transfer, thus leading to more sensitive electrical response for SO2 detection, as supported by band structure analysis. Moreover, the admirable desorption behavior of Pt-HfSe2 monolayer upon such two molecules allows its recycle use as a resistance-type gas sensor. Thus, we suggest the exploration of Pt-HfSe2 as a novel sensing material to evaluate the operation status of SF6 insulation devices, which would provide some guidance for experimentalists to realize the application of HfSe2-based sensing materials.
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