首页> 外文期刊>Journal of Materials Chemistry, C. materials for optical and electronic devices >Unraveling the crucial role of spacer ligands in tuning the contact properties of metal-2D perovskite interfaces
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Unraveling the crucial role of spacer ligands in tuning the contact properties of metal-2D perovskite interfaces

机译:揭示间隔配体在调整金属-2D钙钛矿接口的接触性能方面的关键作用

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摘要

The bonding and electronic properties of electrode-2D perovskite interfaces, which play a crucial role in affecting the device performance, are investigated based on state-of-the-art density functional theory. Schottky barriers are observed at metal-PEA(2)PbI(4) interfaces with a strong Fermi level pinning effect. The interfacial Pauli-exclusion effect is found to be mainly responsible for the interfacial band realignment, irrespective of the existence of gap states. This is because of the buffer layer nature of the PEA(+) ligand which ensures negligible influence of interfacial interactions on the band edges of PEA(2)PbI(4). The Schottky barrier height can also be tuned by tailoring the quantum confinement effect in 2D perovskites. Moreover, tunable tunneling barriers and interfacial charge densities are obtainable according to different contact types. These results uncover the crucial role of the spacer ligand in modulating the contact properties of metal-2D perovskites interfaces, which is beneficial for optimizing the device performance.
机译:基于最新的密度泛函理论,研究了在影响器件性能中起关键作用的电极-二维钙钛矿界面的键合和电子性质。在金属PEA(2)PbI(4)界面上观察到肖特基势垒,具有很强的费米能级钉扎效应。研究发现,界面泡利排斥效应是导致界面能带重新排列的主要原因,而与禁带态的存在无关。这是因为PEA(+)配体的缓冲层性质确保了界面相互作用对PEA(2)PbI(4)带边的影响可以忽略不计。肖特基势垒高度也可以通过调整二维钙钛矿中的量子限制效应来调节。此外,根据不同的接触类型,可以获得可调谐的隧道势垒和界面电荷密度。这些结果揭示了间隔配体在调节金属-二维钙钛矿界面接触性质中的关键作用,这有利于优化器件性能。

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