A First Principles Study of Blue Phosphorene as A Superior Media for Gas Sensor
By using the density functional theory,the firstprinciples calculations were used to research the gas sensitive properties of small gas molecules(H2S,SO2,NH3,H2O,O2)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.
A first-principles calculation Blue Phosphorene Gas sensor
Fanfan Niu Daoguo Yang Miao Cai Xiaoling Li Dongjing Liu
Guangxi Key Laboratory of Manufacturing System & Advanced Manufacturing Technology School of Mechanical and Electronic Engineering,Guilin University of Electronic Technology Guilin,China
国际会议
上海
英文
1149-1152
2018-08-08（万方平台首次上网日期，不代表论文的发表时间）