Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites
Source abstract
Abstract
We theoretically characterize the unusual white-light emission properties of two-dimensional (2D) hybrid organic–inorganic perovskites with an APbX4 structure (where A is a bidentate organic cation and X = Cl, Br). In addition to band structure calculations including corrections due to spin–orbit couplings and electron–hole interactions, a computationally intensive molecular cluster approach is exploited to describe the excitonic and polaronic properties of these 2D perovskites at the atomistic level. Upon adding or removing an electron from the neutral systems, we find that strongly localized small polarons form in the 2D clusters. The polaron charge density is distributed over just ∼1.5 lattice sites, which is consistent with the calculated large polaron binding energies, on the order of ∼0.4–1.2 eV.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Perovskite Materials and Applications · 2D Materials and Applications · Advanced Photocatalysis Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratory for Computational and Theoretical Chemistry of Advanced Materials, Division of Physical Science and Engineering, King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia
Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371
Energy Research Institute@NTU (ERI@N), Research Techno Plaza, Nanyang Technological University, 50 Nanyang Drive, Singapore 637553
Funding
King Abdullah University of Science and Technology · National Research Foundation Singapore
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