Enhancement of gas sensing by doping of transition metal in two-dimensional As2C3 nanosheet: A density functional theory investigation

• Reports 2D As 2 C 3 nanosheet as a potential gas sensor for environmental toxic gases. • 0.90% doping of transition element in As 2 C 3 nanosheet makes it a suitable gas sensor for NH 3 and NO 2 . • As 2 C 3 nanosheet refers the physisorption nature while after TM-doping refers the chemisorption nature. • As 2 C 3 nanosheet could be new guidelines for incorporate effectively into the new-generation gas-sensing device. We have been motivated to explore the quest for an appropriate 2D material with the potential to capture toxic nitrogen-containing gasses (NH 3 , NO 2 , and NO). We have calculated the structural, electronic, and adsorption properties of 2D As 2 C 3 nanosheets. The density functional theory (DFT) calculations show that NO 2 and NH 3 are weakly binding with the pristine As 2 C 3 nanosheet, which restricts the use of the latter as effective sensing materials. At the same time, the NO molecule reveals better adsorption property and a significant amount of charge transfer of 0.30 e . However, the adsorption energies are significantly enhanced by introducing the doping of transition metal elements (Cu, Pd, and Pt) into the As 2 C 3 nanosheet. Our dispersion-corrected DFT-D3 calculations found that Cu, Pd, and Pt dopants in As 2 C 3 nanosheet not only improve the adsorption property but also significantly moderate the electronic properties, charge transfer, and work function, etc. A Bader charge transfer mechanism suggests that the amount of charge transfer from nanosheet to the NCGs and vice-versa is responsible for enhancing the sensing characteristics. Our theoretical results reveal that 0.90% doping of TM elements in As 2 C 3 nanosheet makes it a suitable and efficient sensing device to detect the toxic pollutant gases.