We use first-principles calculations to show that van der Waals (vdW) heterostructures consisting of few-layer Bi₂Se₃ and PtSe₂ 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 notably, we reveal the coexistence of Rashba-type spin-splittings (with large α_R parameters) in both the conduction and valence band stemming from few-layer Bi₂Se₃ and PtSe₂, 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 Bi₂Se₃/PtSe₂ vdW heterostructures are feasible to realize experimentally, offering great potential for electronic and spintronics applications.

中文翻译：

---

几层Bi ₂ Se ₃ / PtSe ₂ Van der Waals异质结构中发现的可调电子性质和大Rashba分裂

我们使用第一性原理计算表明，由很少层的Bi ₂ Se ₃和PtSe ₂组成的范德华（vdW）异质结构具有可通过改变组成层来调节的电子和自旋电子学性质。已经发现具有层可调带隙的II型能带对准和具有自旋分裂的III型能带对准。最值得注意的是，我们揭示了Rashba型自旋分裂（具有较大的_R参数）在由薄层Bi ₂ Se ₃和PtSe ₂产生的导带和价带中共存分别由旋转纹理图确认。我们讨论了反转对称性破坏，轨道杂交变化和自旋-轨道耦合在改变费米能级附近的电子色散中的作用。由于两种材料都有低温生长机制，因此我们相信很少层的Bi ₂ Se ₃ / PtSe ₂ vdW异质结构可以通过实验实现，为电子和自旋电子学应用提供了巨大潜力。