Atomic Structure and Symmetry-Dependent Band Structure of the Novel Spinel Phase AgIn <sub>2</sub> Se <sub>4</sub>
phase is synthesized and resolved by advanced electron microscopy, exhibiting a well-defined semiconducting band structure with an enlarged band gap and an upshifted position of the conduction band compared to rhombohedral and tetragonal phases. These phenomena originate from a reconstruction of the In-Se coordination environment from tetrahedral to octahedral geometry and enhanced In 5s-Se 4p orbital hybridization for promoting electron localization, thereby shifting the band edges. Our work gives an insightful understanding of symmetry-dependent band structures, affording phase-engineered symmetry control as a general strategy for band-structure optimization in optoelectronic materials with fixed composition.
Authors
- Wei Yu
- Binghui Ge (ORCID: https://orcid.org/0000-0002-6470-6278)
- Sikang Xue (ORCID: https://orcid.org/0009-0008-4329-6557)
- Hongzheng Wang (ORCID: https://orcid.org/0000-0003-3382-624X)
- Xiaoyu Fei (ORCID: https://orcid.org/0009-0004-5872-5116)
- Yongsheng Zhang (ORCID: https://orcid.org/0000-0003-0007-0589)
- Xin Guo
- Pengfei Nan (ORCID: https://orcid.org/0009-0009-0454-1262)
Institutions
- Changchun University of Science and Technology (CN)
- Anhui University (CN)
- Qufu Normal University (CN)
- Joint Laboratory for Extreme Conditions Matter Properties (CN)
- Integrated Optoelectronics (Norway) (NO)
- Center for High Pressure Science & Technology Advanced Research (CN)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2026-04-21
- DOI
- https://doi.org/10.1021/acs.jpclett.6c00751
- Primary Topic
- Chalcogenide Semiconductor Thin Films
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Natural Science Foundation of Jilin Province
- National Natural Science Foundation of China
- National Key Research and Development Program of China