Fundamental understanding of interfacial charge behaviors is of great significance for the optoelectronic and photovoltaic applications. However, the crucial roles of perovskite terminations in charge transport processes have not been completely clear. We investigate the charge transfer behaviors of the CsPbI 3 /black phosphorus (BP) van der Waals heterostructure by using the density functional theory calculations with a self-energy correction. The calculations at the atomic level demonstrate the type-II band alignments of the CsPbI 3 /BP heterostructure, which make electrons transfer from the perovskite side to monolayer BP. Moreover, the stronger interaction and narrower physical separation of the interfaces can lead to higher charge tunneling probabilities in the CsPbI 3 /BP heterostructure. Due to different electron affinities, the PbI 2 -terminated perovskite slab tends to collect electrons from the adjacent materials, whereas the CsI-ter...

中文翻译：

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CsPbI 3 /黑色磷范德华结构的钙钛矿终止依赖性电荷传输行为

对界面电荷行为的基本了解对于光电和光伏应用具有重要意义。但是，钙钛矿终止剂在电荷传输过程中的关键作用尚不完全清楚。我们通过使用具有自能校正的密度泛函理论计算来研究CsPbI 3 /黑磷（BP）范德华结构的电荷转移行为。在原子水平上的计算证明了CsPbI 3 / BP异质结构的II型能带排列，这使电子从钙钛矿一侧转移到单层BP。而且，界面之间更强的相互作用和更窄的物理间隔会导致CsPbI 3 / BP异质结构中更高的电荷隧穿概率。由于电子亲和力不同，