Spin polarized electronic and optical properties of vacancy defects in armchair phosphorene nanoribbons

Abstract

Using first-principles density functional theory, spin dependent electronic and optical properties of Armchair Phosphorene Nanoribbons (APNRs) with different widths (W = 8, 9, 10, 11) are investigated in presence of vacancy defects including of SV1, SV2, DV1, DV2 and DV3. The results show that geometric structures of APNRs, type and position of defects are essential factors in determining the electronic, magnetic and optical properties of APNRs. It is observed that 8, 9, 10 and 11APNRs in presence of the SV1 or SV2 defects are magnetic. However, DV1, DV2 and DV3 in APNRs with different widths can lead to non magnetic semiconductor with direct or indirect band gap. In addition, the effect of various defects concentrations (C = 1.38, 1.13 and 0.92%) is studied on the electronic and optical properties of 9APNR. The results show that the value of defect concentration can tune the electronic, magnetic and optical properties of 9APNRs. In all considered systems, the optical properties exhibit the strong anisotropic behaviors with respect to direction of light polarization. All these theoretical observations would open up possibilities for applications of APNRs in spintronic and optoelectronic devices.