Induced magnetic effects on intrinsic properties of edge-passivated triangular zigzag phosphorene quantum dots using spin-polarized density functional theory

Abstract

The electrical and magnetic characteristics of edge-passivated triangular zigzag phosphorene quantum dots, saturated with hydrogen and oxygen atoms, have been investigated using spin-polarized density functional theory. The findings indicate that oxygen passivation alters the bond lengths, cohesive energies, and bandgaps of the quantum dots, leading to increased stability and magnetism due to unbonded single electrons in the oxygen atoms. The study also explored the impact of an external electric field on the energy gap, molecular orbital distribution, and local spin density of selected quantum dots. Our results show significant changes in the energy spectra and magnetic moments of the magnetized structures. The tunability of the magnetic and electronic attributes of triangular phosphorene quantum dots can be exploited in designing electronic and spintronic devices.