Sensing Characteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases.
By using first-principles calculations based on density functional theory, we study the adsorption efficiency of a BC3 sheet for various gases, such as CO, CO2, NO, NO2, and NH3. The optimal adsorption position and orientation of these gas molecules on the BC3 surface is determined and the adsorption energies are calculated. Among the gas molecules, CO2 is predicted to be weakly adsorbed on the graphene-like BC3 sheet, whereas the NH3 gas molecule shows a strong interaction with the BC3 sheet. The charge transfer between the molecules and the sheet is discussed in terms of Bader charge analysis and density of states. The calculated work function of BC3 in the presence of CO, CO2, and NO is greater than that of a bare BC3 sheet. The decrease in the work function of BC3 sheets in the presence of NO2 and NH3 further explains the affinity of the sheet towards the gas molecules. The energy gap of the BC3 sheets is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors.
Department of Physics, H.P.T. Arts and R.Y.K. Science College, Nasik, Maharashtra -, 422 005 (India.
Manasi S
MS
Mahabal
Department of Physics, H.P.T. Arts and R.Y.K. Science College, Nasik, Maharashtra -, 422 005 (India. d_mrinal@yahoo.com.
Mrinalini D
MD
Deshpande
Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Box 516, S-75120, Uppsala (Sweden.|Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44, Stockholm (Sweden.|Centre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld, 4072 (Australia.
Tanveer
http://orcid.org/0000-0002-0018-8547
T
Hussain
Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Box 516, S-75120, Uppsala (Sweden.|Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44, Stockholm (Sweden.
Rajeev
R
Ahuja
adsorption; density functional calculations; physisorption; sensors; van der Waals correction