Tunable Electronic Properties and Large Rashba Splittings Found in Few-Layer Bi$_2$Se$_3$/PtSe$_2$ Van der Waals Heterostructures

TL;DR

This study uses first-principles calculations to demonstrate that few-layer Bi$_2$Se$_3$/PtSe$_2$ van der Waals heterostructures have tunable electronic properties and large Rashba spin-splittings, promising for spintronics applications.

Contribution

It reveals layer-tunable band alignments and large Rashba splittings in Bi$_2$Se$_3$/PtSe$_2$ heterostructures, highlighting their potential for electronic and spintronics devices.

Findings

Layer-tunable type-II and type-III band alignments.

Large Rashba spin-splittings confirmed by spin-texture plots.

Feasibility of experimental realization due to available low-temperature growth methods.

Abstract

We use first-principles calculations to show that van der Waals (vdW) heterostructures consisting of few-layer Bi$_2$Se$_3$ and PtSe$_2$ exhibit electronic and spintronics properties that can be tuned by varying the constituent layers. Type-II band alignment with layer-tunable band gaps and type-III band alignment with spin-splittings have been found. Most noticeably, we reveal the coexistence of Rashba-type spin-splittings (with large $\alpha_{\rm R}$ parameters) in both the conduction and valence band stemming from few-layer Bi$_2$Se$_3$ and PtSe$_2$, respectively, which has been confirmed by spin-texture plots. We discuss the role of inversion symmetry breaking, changes in orbital hybridization and spin-orbit coupling in altering electronic dispersion near the Fermi level. Since low-temperature growth mechanisms are available for both materials, we believe that few-layer Bi$_2$Se$_3$/PtSe$_2$ vdW heterostructures are feasible to realize experimentally, offering great potential for electronic and spintronics applications.