Dj. Hemidi, B. Rezini, T. Seddik, M. Batouche, W. Ouerghui, Jasim Mohammed Abbas, Kareem Yusuf, H. Ben Abdallah, Sajal Biswas
{"title":"拉伸应变对无铅空位有序双钙钛矿Cs2PtI6光催化电子和光学性质的影响","authors":"Dj. Hemidi, B. Rezini, T. Seddik, M. Batouche, W. Ouerghui, Jasim Mohammed Abbas, Kareem Yusuf, H. Ben Abdallah, Sajal Biswas","doi":"10.1007/s10853-025-10825-6","DOIUrl":null,"url":null,"abstract":"<div><p>The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs<sub>2</sub>PtI<sub>6</sub> under strain effect were investigated. This Cs<sub>2</sub>PtI<sub>6</sub> compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of <i>R</i> (0) from 16.8% for unstrained Cs<sub>2</sub>PtI<sub>6</sub> to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs<sub>2</sub>PtI<sub>6</sub> as a candidate for solar water splitting, enhancing its efficacy in H<sub>2</sub>O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs<sub>2</sub>PtI<sub>6</sub> as a photocatalyst for converting CO<sub>2</sub> into valuable compounds like C<sub>2</sub>H<sub>4</sub>, CH<sub>3</sub>COOH, CH<sub>4</sub>, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs<sub>2</sub>PtI<sub>6</sub> for solar-driven chemical transformations, representing a significant stride in sustainable energy research.</p><h3>Graphical abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":645,"journal":{"name":"Journal of Materials Science","volume":"60 17","pages":"7307 - 7320"},"PeriodicalIF":3.5000,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tensile strain effect on electronic and optical properties of lead-free vacancy-ordered double perovskites Cs2PtI6 for photocatalytic applications\",\"authors\":\"Dj. Hemidi, B. Rezini, T. Seddik, M. Batouche, W. Ouerghui, Jasim Mohammed Abbas, Kareem Yusuf, H. Ben Abdallah, Sajal Biswas\",\"doi\":\"10.1007/s10853-025-10825-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs<sub>2</sub>PtI<sub>6</sub> under strain effect were investigated. This Cs<sub>2</sub>PtI<sub>6</sub> compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of <i>R</i> (0) from 16.8% for unstrained Cs<sub>2</sub>PtI<sub>6</sub> to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs<sub>2</sub>PtI<sub>6</sub> as a candidate for solar water splitting, enhancing its efficacy in H<sub>2</sub>O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs<sub>2</sub>PtI<sub>6</sub> as a photocatalyst for converting CO<sub>2</sub> into valuable compounds like C<sub>2</sub>H<sub>4</sub>, CH<sub>3</sub>COOH, CH<sub>4</sub>, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs<sub>2</sub>PtI<sub>6</sub> for solar-driven chemical transformations, representing a significant stride in sustainable energy research.</p><h3>Graphical abstract</h3>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":645,\"journal\":{\"name\":\"Journal of Materials Science\",\"volume\":\"60 17\",\"pages\":\"7307 - 7320\"},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2025-04-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10853-025-10825-6\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Science","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s10853-025-10825-6","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Tensile strain effect on electronic and optical properties of lead-free vacancy-ordered double perovskites Cs2PtI6 for photocatalytic applications
The conversion of solar energy into chemical fuel poses a considerable challenge within the realm of sustainable energy. Recently vacancy-ordered double perovskite materials have attracted much consideration as promising entities in the domain of solar energy capture. Based on DFT calculation, optoelectronic and photocatalytic properties of Cs2PtI6 under strain effect were investigated. This Cs2PtI6 compound shows indirect band gap (Г–X) of 1.41 eV, and under applied tensile strain this band gap value widens to 1.998 eV. From optical properties calculation, the influence of strain is evident in the reduction of R (0) from 16.8% for unstrained Cs2PtI6 to 12.5%. Notably, the obtained loss energy within the visible range remains obviously small (below 0.1) in the energy spectrum below 3 eV, showcasing minimal energy loss in this material under tensile strain. Furthermore, this investigation establishes the viability of 6% applied strain to highlighting Cs2PtI6 as a candidate for solar water splitting, enhancing its efficacy in H2O oxidation for pH levels ranging from 6 to 11 compared to the unstrained form. Moreover, the application of 6% tensile strain significantly improves the efficiency of Cs2PtI6 as a photocatalyst for converting CO2 into valuable compounds like C2H4, CH3COOH, CH4, and graphite C, particularly notable at pH = 7. These findings highlight the efficiency of strain engineering in advancing the performance of Cs2PtI6 for solar-driven chemical transformations, representing a significant stride in sustainable energy research.
期刊介绍:
The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.