{"title":"Two-dimensional Lorandite with high-efficiency photocatalytic water splitting: Insights from ab initio calculations","authors":"Wenyu Fang, Sheng-an Chen, Kai Jin","doi":"10.1016/j.chemphys.2025.112681","DOIUrl":null,"url":null,"abstract":"<div><div>Photocatalytic water splitting (PWS) plays a crucial role in clean energy generation and environmental protection. In this study, we identified that single-layer Lorandite (TlAsS<sub>2</sub>) can be experimentally synthesized due to its low cleavage energy (0.33 J/m<sup>2</sup>) and high stability. Notably, TlAsS<sub>2</sub> possesses suitable electronegativity (5.06 eV) and a band gap of 2.56 eV, making it a viable candidate for PWS devices. Additionally, single-layer exhibits an electron mobility of 209.83–600.14 cm<sup>2</sup>/Vs, much higher than the hole mobility of 42.07–52.02 cm<sup>2</sup>/Vs. Also, it demonstrates a strong absorption coefficient (∼10<sup>5</sup> cm<sup>−1</sup>), effectively covering both visible and ultraviolet light, resulting in a desirable light absorption efficiency of 39 %. In conclusion, single-layer TlAsS<sub>2</sub> is a highly promising candidate for optoelectronic and PWS applications due to its favorable electronic properties, light absorption capabilities and overall PWS efficiency.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112681"},"PeriodicalIF":2.0000,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425000825","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Photocatalytic water splitting (PWS) plays a crucial role in clean energy generation and environmental protection. In this study, we identified that single-layer Lorandite (TlAsS2) can be experimentally synthesized due to its low cleavage energy (0.33 J/m2) and high stability. Notably, TlAsS2 possesses suitable electronegativity (5.06 eV) and a band gap of 2.56 eV, making it a viable candidate for PWS devices. Additionally, single-layer exhibits an electron mobility of 209.83–600.14 cm2/Vs, much higher than the hole mobility of 42.07–52.02 cm2/Vs. Also, it demonstrates a strong absorption coefficient (∼105 cm−1), effectively covering both visible and ultraviolet light, resulting in a desirable light absorption efficiency of 39 %. In conclusion, single-layer TlAsS2 is a highly promising candidate for optoelectronic and PWS applications due to its favorable electronic properties, light absorption capabilities and overall PWS efficiency.
期刊介绍：
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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