First-principles study of methanol adsorption on heteroatom-doped phosphorene

Abstract First-principles calculations based on van der Waals (vdW) corrected density functional theory (DFT) are firstly employed to investigate the adsorption of methanol (CH 3 OH) gas molecule on pristine and X-doped phosphorene (X = B, C, N and O). The CH 3 OH gas molecule is placed on the top of different phosphorene surfaces, the whole adsorption systems are fully optimized by using Vienna ab initio simulation package (VASP). The calculation results demonstrate that both pristine and heteroatom-doped phosphorene are sensitive to CH 3 OH gas molecule with a moderate adsorption energy and an excellent charge transfer. Among all the investigated adsorption configurations, CH 3 OH gas molecule is physically absorbed on pristine phosphorene and heteroatom-doped phosphorene. The N and O doping improve the adsorption of phosphorene with CH 3 OH gas molecule, while B and C doping are almost not beneficial compared to the pristine phosphorene. The results suggest that N-doped and O-doped phosphorene are ideal candidates used for CH 3 OH gas sensing.