Computational Screening of Bonding-Controlled Electronic Structures in One-Dimensional Cu/Ag-Based Hybrid Semiconductors.

Zhongwei Liu, Xiaoyu Yang, Xin He, Yuanhui Sun

Abstract read

In one paragraph

Article in Materials (Basel, Switzerland), 2026. 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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1 · What the graph read from it

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Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

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4 · The record

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5 · Who and what money

Authors and funding

4 authors.

Zhongwei LiuSchool of Materials Science and Engineering, Jilin University, Changchun 130012, China.

Xiaoyu YangSchool of Materials Science and Engineering, Jilin University, Changchun 130012, China.ORCID 0009-0005-3969-4139

Xin HeSchool of Materials Science and Engineering, Jilin University, Changchun 130012, China.

Yuanhui SunSuzhou National Laboratory, Suzhou 215123, China.ORCID 0000-0003-2981-1133

Funding

Basic Research Program of Jiangsu BK20232012, BK20240391Jilin Province Science and Technology Development Program 20240101312JCNational Natural Science Foundation of China 12504021National Science and Technology Major Project 2023ZD0120702

6 · The paper itself

Abstract

One-dimensional hybrid organic-inorganic semiconductors enable band-edge engineering through reduced dimensionality and interfacial orbital hybridization. Nevertheless, the electronic physics of Cu/Ag-based systems has received limited attention. Here, we perform high-throughput first-principles calculations on 90 Cu/Ag halide HOISs derived from experimentally reported parent structures to elucidate bonding-dependent electronic behavior. We uncover a clear transition from electronically isolated inorganic chains in ionic hybrids to strongly hybridized band edges in covalent and mixed-bonding hybrid frameworks, where ligand

Indexed as

Cu/Ag-based hybrid semiconductorsfirst-principles calculationhybrid organic–inorganic materials

Identifiers

PMID41976680

DOI10.3390/ma19071393

PMCPMC13074672

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.