Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces
Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces
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DOI：
10.1021/acs.jpcc.2c06272
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发表时间：
2022-08
期刊：
影响因子：
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通讯作者：
Naseem Ud Din;Zhenfu Liu
中科院分区：
文献类型：
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作者：
Naseem Ud Din;Zhenfu Liu
黑磷（BP）是一种具有各向异性的层状材料。我们研究界面形成的并五苯单层吸附在单层BP，BP表面钝化的原型系统。我们将并五苯单层沿着锯齿形和扶手椅方向的BP基板，分别，检查异质界面的各向异性。我们执行第一性原理$GW$加上贝特-萨尔彼得方程（$GW$-BSE）计算，以确定准粒子和光学性质。为了定量地分析光学性质的各向异性，我们开发了一个通用的计算方案，将界面激子分解成不同的贡献。我们发现当单层并五苯沿着扶手椅方向沿着放置时，会形成一个明显的电荷转移激子，并讨论了各组分的各向异性是如何被界面调制的。我们的研究结果照亮了通过分子吸附的BP表面钝化的理解，并为未来的实验和计算研究提供了一个基准。
Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along the zigzag and armchair directions of the BP substrate, respectively, to examine the anisotropy of the heterogeneous interfaces. We perform first-principles $GW$ plus Bethe-Salpeter equation ($GW$-BSE) calculations to determine the quasiparticle and optical properties. To quantitatively analyze the anisotropy of the optical properties, we develop a general computational scheme to decompose the interface excitons into different contributions. We find a distinct charge-transfer exciton formed when the monolayer pentacene is placed along the armchair direction, and discuss how the anisotropy of each component is modulated by the interface. Our results shine a light on the understanding of the BP surface passivation via molecular adsorption and provide a benchmark for future experimental and computational studies.