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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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The impact of molecular orientation on carrier transfer characteristics at a phthalocyanine and halide perovskite interface

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Title
The impact of molecular orientation on carrier transfer characteristics at a phthalocyanine and halide perovskite interface
Author
Javaid, SaqibLee, Geunsik
Issue Date
2021-09
Publisher
ROYAL SOC CHEMISTRY
Citation
RSC ADVANCES, v.11, no.50, pp.31776 - 31782
Abstract
We have studied the interface properties of metal phthalocyanine (MPc, M = Zn, Cu) molecules at a methylammonium lead iodide (MAPbI(3)) surface using density functional theory (DFT) based simulations. From the adsorption energies, the face-on orientation is found to have an order of magnitude stronger binding energy than the edge-on orientation, where CuPc binds a little stronger than ZnPc with its closer interfacial distance. Our detailed analysis of interface electronic structure suggests that the edge-on configuration possesses a large energy barrier for the hole transfer from MAPbI(3) to MPc molecules. In contrast, the face-on configuration has no such barrier, facilitating the hole transfer, while at the same time the desirable alignment of the conduction band suppresses the electron-hole recombination. Therefore, the face-on configuration is clearly found to be more suitable for the photovoltaic process, in line with the experimental reports. Our work emphasizes the impact of MPc orientation upon perovskite solar cell efficiency besides other factors such as Pc thin film's mobility and morphology, and provides insightful guidance to efficient and stable hole transport layers.
URI
https://scholarworks.unist.ac.kr/handle/201301/53991
URL
https://pubs.rsc.org/en/content/articlelanding/2021/RA/D1RA05909B
DOI
10.1039/D1RA05909B
ISSN
2046-2069
Appears in Collections:
CHM_Journal Papers
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