Ir- and Pt-Doped InTe Monolayers as Potential Sensors for SF<sub>6</sub> Decomposition Products: A DFT Investigation.

Abstract

The burgeoning demand for reliable fault detection in high-voltage power equipment necessitates advanced sensing materials capable of identifying trace sulfur hexafluoride SF₆ decomposition products (SDPs). In this work, the first-principles calculations were employed to comprehensively evaluate the potential of Ir- and Pt-doped InTe (Ir-InTe and Pt-InTe) monolayers as high-performance gas sensors for the four specific SDPs (H₂S, SO₂, SOF₂, SO₂F₂). The results reveal that Ir and Pt atoms are stably incorporated into the hollow sites of the InTe monolayer, significantly reducing the intrinsic bandgap from 1.536 eV to 0.278 eV (Ir-InTe) and 0.593 eV (Pt-InTe), thereby enhancing the material's conductivity. Furthermore, Ir-InTe exhibits selective chemisorption for H₂S, SO₂, and SOF₂, with adsorption energies exceeding -1.35 eV, while Pt-InTe shows chemisorption capability for all four SDPs. These interactions are further supported by significant charge transfer and orbital hybridization. Crucially, these interactions induce notable bandgap changes, with Ir-InTe showing up to a 65.5% increase (for SOF₂) and Pt-InTe showing an exceptional 105.2% increase (for SO₂F₂), alongside notable work function variations. Furthermore, recovery time analysis indicates that Ir-InTe is suitable for reusable H₂S sensing at 598 K (0.24 s), whereas Pt-InTe offers recyclable detection of SO₂ (5.27 s) and SOF₂ (0.16 s) at the same temperature. This work provides theoretical guidance for the development of next-generation InTe-based gas sensors for the fault diagnosis in high-voltage power equipment.