Enhancing adsorption and sensing performances of pristine and Ni cluster doped HfSe2 monolayers to SF6 decomposition gases: A DFT study

Abstract

In this work, we used first-principles theory to examine the adsorption performance of three typical sulfur hexafluoride (SF6) decomposed gases (SO2, SOF2, and SO2F2) on a pristine HfSe2 and cluster Nin (n = 1–3) doped HfSe2 monolayers. The potential applications of Nin-HfSe2 as the SF6 decomposition gas sensors are studied using band structures and adsorption energy. The density of states, charge transfer, and recovery time of the SF6 gas products adsorbed on the pristine HfSe2 and Nin-HfSe2 monolayers. The Nin clusters behaved as electron acceptors transferring the electrons from the HfSe2 monolayer. The findings demonstrate that Ni1-HfSe2 has weak adsorption for SO2F2 but excellent adsorption performance for SO2 and SOF2. The Ni3-HfSe2 monolayer is the desired adsorbent for SO2, SOF2, and SO2F2 storage or removal. The results are advantageous to improve the gas sensing capabilities of HfSe2 materials and deposit a foundation for SF6 decomposed gas detection list on HfSe2 sensors.