Insight into the interface engineering between methylammonium lead halide perovskites and gallium oxide: a first-principles approach

Literature Information

Publication Date 2023-10-28
DOI 10.1039/D3CP04090A
Impact Factor 3.676
Authors

Yao Guo, Qiang Li, Xiaojing Bai, Yuanbin Xue, Changwei Lai, Yuhua Wang


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Abstract

Interface engineering of the organo-lead halide perovskite devices has shown the potential to improve their efficiency and stability. In this study, the atomic, electronic, optical and transport characteristics of MAPbI3/Ga2O3 and MAPbCl3/Ga2O3 interfaces were investigated by using first-principles calculations. Eight different interfacial models were established and the interfacial properties were discussed. The results show that the PbI/O configuration exhibits the largest bonding strength out of all eight interfacial configurations. Owing to the larger interfacial interaction, the charge transfer at the PbI/O interface is significantly more than that at the other interfaces. The analysis of absorption spectra indicates that the Ga-terminated perovskite/Ga2O3 heterostructures are expected to have great potential for efficient optoelectronic applications. The analysis of transmission spectra shows that the MA/O configurations with more transmission peaks near the Fermi level exhibit lower resistance compared to others. The results of our study could help understand the interfacial engineering mechanism between perovskite and Ga2O3.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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