[18a-A35-1~7] CS.6 4.5 Nanocarbon and 2D Materials、17 ナノカーボン・二次元材料のコードシェア

11:30 〜 11:45英語発表

[18a-A35-6] Engineering MoSe₂ Defects via SHI Irradiation for Improved NH₃ Gas Sensing: A DFT Study

〇(DC)Aditya Kushwaha¹, Shalini Vardhan¹, Neeraj Goel¹ (1.Netaji Subhas University of Technology, Dwarka, Sector - 3, Delhi - 110078, India)

キーワード：

2D Materials、Swift Heavy Ions (SHI) Irradiation、Gas Sensing

Gas sensors are crucial for safety, air quality monitoring, industrial processes, and emission control. Ammonia (NH₃), common in agriculture and industry, is toxic and requires real-time monitoring beyond unreliable odor detection. Swift Heavy Ion (SHI) irradiation enhances two-dimensional (2D) transition metal dichalcogenide (TMD) nanomaterial-based gas sensors, improving sensitivity, selectivity, response time, recovery, stability, and power efficiency. This study employs density functional theory (DFT) to compare NH₃ sensing in pristine MoSe₂ and SHI-modified MoSe₂ with selenium (Se-VAC) and molybdenum (Mo-VAC) vacancies. SHI irradiation causes defects in MoSe₂ through elastic collisions (S_n) and electronic excitations (S_e). NH₃, an electron donor, transfers electrons to MoSe₂. SHI-modified MoSe₂, with abundant Se-VAC and Mo-VAC sites, shows enhanced NH₃ sensing capabilities. Se-VAC, in particular, demonstrates superior NH₃ sensitivity compared to pristine MoSe₂ and Mo-VAC.