Tuning the electronic transport properties in few-layers GeP 3 intercalated by Cr-atoms

Abstract

We use first-principles simulations to investigate the electronic transport properties in 2D systems intercalated by foreign atoms. In the present work, we have considered GeP3 bilayers intercalated by Cr atoms [(GeP3)Cr BL], where we have focused on the mechanical tuning of the (i) directional anisotropy, and (ii) the emergence of spin-polarized current mediated by compressive strain. In (i), we verified that (GeP3)Cr BL, and its stacked counterpart, present a directional dependence of the electronic current at the equilibrium (uncompressed) geometry. The electronic currents along the armchair direction exhibit nearly twice the amount of carriers compared to the zigzag direction, whilst the transmission channels have non-spin-polarized states. In contrast, for the compressed systems the directional anisotropy has been suppressed, followed by the emergence of net spin-polarized currents. The latter is ruled by the transition from antiferromagnetic (AFM) to ferromagnetic (FM) coupling between the intercalated Cr atoms in the compressed (GeP3)Cr BL, i.e., intralayer interaction. In the (GeP3)Cr BL stacked system, (GeP3)Cr BL/Cr/(GeP3)Cr BL, the compressive strain promote a combination of intralayer and interlayer magnetic interactions among the Cr atoms, giving rise to the layer separation of the net spin- polarized transmission channels. Our findings indicate that Cr-intercalated 2D GeP3 is an interesting platform to obtain tunable electronic currents, making it suitable for the development of 2D electronic sensors and/or spintronic devices.