First-principles study on the influence of compressive deformation on the oxygen adsorption energy and electrical properties of phosphorene

In this paper, the first-principles method is used to systematically study the influence of compressive deformation on the oxygen adsorption and electrical properties of phosphorene surface and the related mechanism. According to results, the position located on the top of phosphorus atom has the strongest adsorption energy for oxygen atoms comparing with other positions, which makes the phosphorene surface susceptible to oxidation. Moreover, when the compressive ratio reaches to 15% of the lattice constant along armchair direction, the oxygen adsorption energy of phosphorene is the weakest. According to the calculation results of the partial density of states and the differential charge density, when the compressive ratio reaches to the extreme point, the phosphorus atom has the lowest density of states at the Fermi level, which also presents the lowest physical and chemical activity. In the meanwhile, the results also show the oxygen atom has the smallest amount of electron loss on the phosphorene surface, which also means the lowest oxygen adsorption energy of phosphorus. The energy band structure calculations show that the phosphorene is a semiconductor with a direct band gap of 1.461eV. Furthermore, the energy band gap width is significantly reduced with the increase of the compressive ratio, which will lead to the direct band gap change into an indirect band gap, and the phosphorene is changed to be a conductive state. •First-principle is used to study the influence of compressive deformation on the oxygen adsorption energy of phosphorene.•When the compressive ratio is 15% along the armchair direction, oxygen adsorption energy of phosphorene is weakest.•As the compressive ratio increases, the energy band gap width of phosphorene decreases significantly.