Prediction of spin-dependent electronic structures of 3d transition metals doped Hittorf's violet phosphorene towards spintronics

Abstract

Modulation of spin-dependent properties in semiconductor is of importance in exploring the potential application in spintronics. Here, we theoretically investigated the structural deformation, electronic characters, and magnetic properties of the single-layered Hittorf's violet phosphorene nanosheet with 3 d transition metal atoms (ranging from Sc to Ni) doping and under external electric field. The electronic band structures and magnetic properties was found to be obviously modulated by the dopants: the existence of a large spin splitting of the dopant 3 d states tailors the semiconducting phosphorene into simple magnetic semiconductor or bipolar magnetic semiconductor, except for the case of Sc. The application of an appropriate electric field to V-doped system could induce a transition from bipolar magnetic semiconductor to half metal with the carriers fully spin-polarized in alternative spin channel. Moreover, Hittorf's violet phosphorene-based field-effect transistor was proposed with the aim of realizing gate-voltage control on the carriers' spin orientation. Our findings pointed out the possibilities for realizing spin-dependent field-effect transistor in doped Hittorf's violet phosphorene nanosheet and opened a window for the burgeoning field of multifunctional 2D nanoelectronics and spintronics devices. • Ranging from Ti to Ni dopants can behave (bipolar) magnetic semiconductors. • Sc-doped Hittorfene is a nonmagnetic semiconductor. • The application of the electric field to V-doped Hittorfene can induce half metal transition. • The reversed carriers' spin orientation would be potential for spintronic devices.