Study of stability of 2D boron arsenide in air at atomic level

Abstract

2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic devices is slightly degradation in air.2D monolayer BAs system has very interesting properties due to high thermal conductivity and bipolar magnetic property which is good candidates for spintronic devices. 2D BAs based electronic device however, are found to degrade upon exposure to air. In this paper, we have discussed the stability of atomic level of 2D BAs system in the terms of its interaction with oxygen (O2) molecule. Our calculations based on density functional theory suggest that the O2 molecule could spontaneously dissociate on the surface of monolayer BAs system. During the dissociation process it shows exothermic reaction and exothermic energy is 2.60 eV. The electronic band gap without and with O2 molecule are 0.77 eV and 0.68 eV with direct band gap. From the optical study it is found that, in pure BAs the higher absorption of photon energy in UV region but in oxygen adsorbed BAs higher absorption of photon energy shifted in IR as well as visible region. According to that, oxidized surface of monolayer BAs based electronic device...