{"title":"Unique band trends in intrinsic direct-gap AlGeX (X = S, Se, Te) monolayers","authors":"Xun Ge, Lei Zhang, Xiaoshuang Chen, Xiaohao Zhou","doi":"10.1016/j.cplett.2025.142026","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, the structure, stability, and electronic properties of novel AlGeX (X = S, Se, Te) monolayers are investigated using first-principles calculations. Our calculations show that all AlGeX are stable and transition-allowed direct-gap semiconductors, with band gaps of AlGeS, AlGeSe, and AlGeTe calculated to be 0.838, 1.277, and 1.421 eV at the HSE06 + SOC level, respectively. The phenomenon that gaps of AlGeX compounds increase abnormally as chalcogen (X) becomes heavier is further analyzed by projected band structures and crystal orbital Hamilton population (COHP). This study suggests that AlGeX monolayers might be promising materials for future electronic and optoelectronic devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"868 ","pages":"Article 142026"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425001666","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, the structure, stability, and electronic properties of novel AlGeX (X = S, Se, Te) monolayers are investigated using first-principles calculations. Our calculations show that all AlGeX are stable and transition-allowed direct-gap semiconductors, with band gaps of AlGeS, AlGeSe, and AlGeTe calculated to be 0.838, 1.277, and 1.421 eV at the HSE06 + SOC level, respectively. The phenomenon that gaps of AlGeX compounds increase abnormally as chalcogen (X) becomes heavier is further analyzed by projected band structures and crystal orbital Hamilton population (COHP). This study suggests that AlGeX monolayers might be promising materials for future electronic and optoelectronic devices.
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.
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