Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction.

Linjie Deng, Jingyi Ran, Bipeng Wang, Ariadni Boziki, Alexandre Tkatchenko, Jun Jiang, Oleg V Prezhdo

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Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Linjie DengSchool of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.

Jingyi RanDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United States.ORCID 0000-0003-0579-7138

Bipeng WangDepartment of Chemical Engineering, University of Southern California, Los Angeles, California 90089, United States.ORCID 0000-0003-0924-5867

Ariadni BozikiDepartment of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.ORCID 0000-0002-2347-8993

Alexandre TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.ORCID 0000-0002-1012-4854

Jun JiangKey Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui 230026, China.ORCID 0000-0002-6116-5605

Oleg V PrezhdoDepartment of Chemistry, University of Southern California, Los Angeles, California 90089, United States.ORCID 0000-0002-5140-7500

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6 · The paper itself

Abstract

Weaker than ionic and covalent bonding, van der Waals (vdW) interactions can have a significant impact on structure and function of molecules and materials, including stabilities of conformers and phases, chemical reaction pathways, electro-optical response, electron-vibrational dynamics, etc. Metal halide perovskites (MHPs) are widely investigated for their excellent optoelectronic properties, stemming largely from high defect tolerance. Although MHPs are primarily ionic compounds, we demonstrate that vdW interactions contribute ∼5% to the total energy, and that static, dynamics, electronic and optical properties of point defects in MHPs depend significantly on the vdW interaction model used. Focusing on widely studied CsPbBr

Identifiers

PMID39392450

DOI10.1021/acs.jpclett.4c02390

PMCPMC11514007

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