講演情報
[8a-N204-4]Tailoring PtSe2 Monolayers via Se Vacancies and O Substitution for Efficient SF6 and CH4 Gas Sensing
〇(DC)ROHIT KUMAR RAI1, Neetu Raj Bharti1, Neeraj Goel1 (1.NSUT, New Delhi)
キーワード：
PtSe2、DFT、2D
This study employs density functional theory (DFT) to investigate the gas-sensing capabilities of PtSe2 monolayers modified by selenium (Se) vacancies and oxygen (O) substitution. The work focuses on detecting two critical greenhouse gases, methane (CH4) and sulfur hexafluoride (SF6). Structural and electronic properties were analyzed using a 3×3×1 PtSe2 supercell, revealing a significant reduction in bandgap upon Se vacancy introduction and a partial restoration with O substitution. Adsorption energy calculations and charge density analysis confirm strong gas-molecule interactions, with CH4 showing notably higher charge transfer compared to SF6 in both defect configurations. The findings highlight the enhanced sensing performance of modified PtSe2 monolayers, particularly for CH4, due to improved electronic properties and charge carrier dynamics, making them promising candidates for next-generation gas sensors.