Enhanced sensing characteristics of N doped and (N, O) co-doped molybdenum disulfide to detect toxic gases: a comprehensive first-principles study

Key Points

• The study aims to investigate the sensing capabilities of nitrogen-doped and co-doped molybdenum disulfide monolayers towards toxic gases.
• Utilized first-principles computational methods to model doped molybdenum disulfide
• Evaluated the interaction of gas molecules like CO, CO2, and NH3 with the MoS2 monolayers
• Analyzed changes in electronic properties due to doping
• N and N, O doping significantly enhances the gas sensing performance of molybdenum disulfide
• Stronger interactions were observed with CO, CO2, and NH3 gases, leading to improved detectability
• Found that the co-doping strategy further intensified the sensing characteristics compared to single doping