Theoretical prediction of two-element two-dimensional layered structures and efficient doping engineering on carbon phosphide

Abstract

Two-dimensional (2D) materials with flexible structures and suitable band gaps have significant potential for applications in spintronics. Recent studies have highlighted the promising properties of carbon phosphide (CP) monolayers, which belong to the family of 2D materials and exhibit high carrier mobility and anisotropy. However, the absence of intrinsic magnetism hinders their applicability in spintronic devices. To address this limitation, we explore the introduction of magnetism in CP through doping with 3d transition metals and non-metallic elements. Our investigation aims to identify magnetic materials with favorable properties for spintronics, such as spin-gapless semiconductors (SGSs), half-metals (HMs), and highly magnetic anisotropic materials. Remarkably, three of the doping systems exhibit Curie temperatures near room temperature and the supercell of some doping systems have been proved to be antiferromagnets by our calculation. Additionally, we predict the existence of three novel stable two-element 2D layered materials by entirely replacing the C or P element in CP with the doping element, with one displaying a Dirac cone in its band structure. Furthermore, we successfully design and simulate several efficient tunnel reluctance devices based on half-metals. We also analyze the magnetic anisotropy energy (MAE) for the doping systems, revealing that some exhibit strong anisotropy akin to pure CP. The tunnel magnetoresistance (TMR) effects demonstrated by the antiferromagnetic tunnel junction (AFMTJ) based on antiferromagnetic doping systems further underscore the potential of our work in providing a substitution doping strategy for spintronic devices employing CP.