Issue 27, 2021

Unraveling the crucial role of spacer ligands in tuning the contact properties of metal–2D perovskite interfaces

Abstract

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–PEA2PbI4 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 PEA2PbI4. 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.

Graphical abstract: Unraveling the crucial role of spacer ligands in tuning the contact properties of metal–2D perovskite interfaces

Supplementary files

Article information

Article type
Communication
Submitted
02 abr 2021
Accepted
26 mai 2021
First published
02 jun 2021

J. Mater. Chem. C, 2021,9, 8489-8495

Unraveling the crucial role of spacer ligands in tuning the contact properties of metal–2D perovskite interfaces

Z. Xu, M. Chen and S. F. Liu, J. Mater. Chem. C, 2021, 9, 8489 DOI: 10.1039/D1TC01520F

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