Adsorption of molecules on C3N nanosheet: A first-principles calculations

Using first-principles calculations we investigate the interaction of various molecules, including H₂ ,N₂ , CO ,CO₂ ,H₂ O ,H₂ S ,NH₃ ,CH₄ with a C₃N nanosheet. Due to the weaker interaction between H₂ ,N₂ , CO ,CO₂ ,H₂ O ,H₂ S ,NH₃ and CH₄ molecules with C₃N, the adsorption energy is small and does not yield any significant distortion of the C₃N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O₂ , NO ,NO₂ and SO₂ molecules are chemisorbed, they receive electrons from C₃N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C₃N, modifying the electronic structure of C₃N. Our theoretical studies indicate that C₃N-based sensor has a high potential for O₂ , NO ,NO₂ and SO₂ molecules detection.