Impact of symmetry and chain length on the excitonic, electronic, and optical characteristics of Dion-Jacobson phase perovskites

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-03-04 DOI:10.1016/j.cplett.2025.142032

Zhonghai Lin , Ruiyang Zeng , Pingjian Wang , Mengdi Liu , Min Liu , Zhuo Chen , Hangwen Qu , Huitian Du , Zhuhui Qiao

引用次数: 0

Abstract

Dion-Jacobson phase halide perovskites have attracted significant attention due to their excellent chemical stability and charge transport properties. As the asymmetry of the organic ligands increases (PDA-DMPD-N-MPDA), the band gap gradually widens. Density of states analysis indicates that this widening is primarily attributed to the contribution from [PbI₆]⁴⁻ octahedra. The excitons are located near the conduction band minimum (CBM) and the valence band maximum (VBM), with binding energy increasing with ligand chain length, following the trend: PDAPbI₄ (0.048 eV)-DMPDPbI₄ (0.259 eV)-N-MPDAPbI₄ (0.273 eV). The absorption spectra show that the perovskites with asymmetric ligands exhibit stronger absorption in the visible region.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.