2D materials have attracted much attention for applications in halide perovskite optoelectronic devices due to their high carrier mobility and adjustable work function. Heterogeneous stacking of halide perovskites with 2D materials to form heterostructures is an effective way to improve the performance of perovskite photovoltaic and optoelectronic devices. Herein, the investigation of the interfacial interactions and electronic properties of graphene/CsPbI₃ heterostructures with two types of exposed surfaces of CsPbI₃ by first-principles calculations is reported. The calculated results show that the intrinsic electronic properties of isolated graphene and the CsPbI₃ slabs are well preserved in the heterostructures, and the interaction between the heterostructures is a weak van der Waals (vdW) interaction. The Schottky barriers are built in the vdW heterostructures with the optimized layer-to-layer distance. The barrier height can be tuned by doping graphene with boron and nitrogen atoms and by applying an external electric field. This work provides useful information for designing next-generation electronic devices based on graphene/CsPbI₃ vdW heterostructures.

中文翻译：

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石墨烯/CsPbI3 范德华异质结构的界面电子特性和可调肖特基势垒

二维材料由于其高载流子迁移率和可调功函数在卤化物钙钛矿光电器件中的应用引起了广泛关注。卤化物钙钛矿与二维材料的异质堆叠形成异质结构是提高钙钛矿光伏和光电器件性能的有效途径。在此，报告了通过第一性原理计算研究具有两种类型的 CsPbI ₃暴露表面的石墨烯/CsPbI ₃异质结构的界面相互作用和电子特性。计算结果表明，孤立的石墨烯和 CsPbI ₃的本征电子特性平板在异质结构中保存完好，异质结构之间的相互作用是弱范德华（vdW）相互作用。肖特基势垒内置于 vdW 异质结构中，具有优化的层间距离。可以通过用硼和氮原子掺杂石墨烯并施加外部电场来调整势垒高度。这项工作为设计基于石墨烯/CsPbI ₃ vdW 异质结构的下一代电子设备提供了有用的信息。