Modulating the electronic properties of perovskite via σ–π interfacial interactions: A computational study
Source abstract
Abstract
By means of density functional theory computations, we comprehensively investigated the stability and electronic properties of the hybrid CH3NH3PbI3 (methylammonium lead iodide, MAPI)/graphene heterojunctions, where the MAPI layer was adopted with MAI (methylammonium iodide)-terminations. Our computations demonstrated that the σ–π interfacial interactions make the contact very stable, and such interactions lead to charge redistribution and concomitant internal electric field in the interface, which is beneficial for the electron-hole separation.
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Research context
OpenAlex topics: Perovskite Materials and Applications · Electronic and Structural Properties of Oxides · Gas Sensing Nanomaterials and Sensors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Physical School of Science and Technology, Inner Mongolia University 1 , Hohhot 010021, China
Department of Chemistry, University of Puerto Rico, Rio Piedras Campus 2 , San Juan, Puerto Rico 00931, USA
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education 3 , Dalian 116024, China
Center for Aircraft Fire and Emergency, Civil Aviation University of China 4 , Tianjin 300300, China
Funding
National Science Foundation · National Aeronautics and Space Administration
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