A First Principles Study Of Blue Phosphorene As A Superior Media For Gas Sensor

( )By using the density functional theory, the first-principles calculations were used to research the gas sensitive properties of small gas molecules (H2S, SO2, NH3, H2O, O-2) on the blue phosphorene monolayer. Parameters of adsorption energy, adsorption distance as well as charge transfer helped us find the optimum adsorption point from three adsorption sites: Center; P; Bridge. By the results of electronic density of states and electron localization function, we can make a conclusion that these five gas molecules are physically adsorbed on blue phosphorene. Besides, it is also clear that small gas molecules adsorption can tune the band gap and work function of blue phosphorene in different degrees. Our studies can provide a theoretical guidance for practical applications.