Dynamical thermal activated effects of vacancy molecular and atomic gas adsorption in graphene*

Modern detection technology requires highly sensitive electrochemical materials to temperature, pressure, irradiation flux, thermal conductivity, and other complex properties in industrial applications, and doped graphene represents a major promising material. Here, we present a quantum-classical molecular dynamics (QCMD) study of molecular and atomic Hydrogen (H), Oxygen (O), Nitrogen (N), and Boron (B) adsorption, dispersion, and atom substitution mechanisms and effects on the electron transport of a graphene sheet in a range temperature of 300–1200K. The QCMD simulations are performed, based on self–consistent charge tight binding density functional theory (SCC-DFTB) to describe atoms B and N atom substitution processes during irradiation of monoatomic and molecular B and N gas, as close as possible to experiments for saturation rates. We validate our results by comparing the density of states calculations to those obtained by plane wave density functional theory. Finally, the open-boundary nonequilibrium Green’s function method is applied to obtain the conductivity of graphene as a function of H, O, N, and B coverage, as well as B/N-doped for voltages up to 300 mV.