Impact of surface point defects on the electronic and optical properties of GeSi bulk materials
GeSi compounds are promising for next-generation optoelectronic applications because of their tuneable bandgap and high carrier mobility, but surface point defects can significantly alter their electronic and optical properties. Using first-principles density functional theory calculations, the effects of vacancies, interstitials, and antisite defects in Ge<sub>0.8</sub>Si<sub>0.2</sub> are systematically examined in this study. The results reveal that vacancies and interstitials introduce mid-gap states, narrowing the bandgap and enhancing absorption, whereas antisite defects cause subtle performance change. These findings provide critical insights into defect engineering strategies for optimizing GeSi-based devices.
Authors
- Hai Wan
- Wanyu Zhao (ORCID: https://orcid.org/0000-0003-4373-7726)
- Haijuan Zhang (ORCID: https://orcid.org/0009-0004-1836-6227)
- Qiang Lü (ORCID: https://orcid.org/0000-0002-4340-1803)
- Li Liu (ORCID: https://orcid.org/0000-0003-1194-0404)
- Shuqi Wang (ORCID: https://orcid.org/0000-0002-4460-7221)
- Hsiaotao T. Bi (ORCID: https://orcid.org/0009-0004-1393-7633)
Institutions
- Liaoning Shihua University (CN)
- China University of Petroleum, East China (CN)
Publication Details
- Journal
- Physical Chemistry Chemical Physics
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cp02567b
- Primary Topic
- Semiconductor materials and interfaces
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- China National Petroleum Corporation
- Natural Science Foundation of Liaoning Province