Identification of short-range ordering motifs in semiconductors

• 成果类型: Article
• 署名作者: Vogl, Lilian M.; Chen, Shunda; Schweizer, Peter; Jin, Xiaochen; Yu, Shui-Qing; Liu, Jifeng; Li, Tianshu; Minor, Andrew M.
• 署名单位: University of California System; University of California Berkeley; United States Department of Energy (DOE); Lawrence Berkeley National Laboratory; George Washington University; University of Arkansas System; University of Arkansas Fayetteville; Dartmouth College
• 刊物名称: SCIENCE
• ISSN/ISSBN: 0036-12571
• DOI: 10.1126/science.adu0719
• 发表日期: 2025-09-25
• 页码: 1342-1346
• 关键词: total-energy calculations; electron-diffraction; diffuse-scattering; molecular-dynamics; cluster model; alloys; state; TRANSITION; origin; si

摘要

Chemical short-range ordering is expected to be a key factor for tuning the electronic structure of semiconductors. However, experimental evidence of short-range ordering is still lacking due to the challenge of characterizing atomic-scale ordering motifs. Here, we determined the presence of short-range order in a ternary GeSiSn semiconductor system using advanced energy-filtered four-dimensional scanning transmission electron microscopy and large-scale atomistic models generated by a machine learning neuroevolution potential of first-principles accuracy. This approach revealed preferred ordering of different atomic species with the dominant occurrence of Si-Ge-Sn triplets. Our findings not only confirmed the presence of short-range order but also directly revealed the actual atomic structure, demonstrating the potential for informed atomic order-based band engineering as a third degree of freedom beyond composition and strain tuning.