E. Darkaoui , M. Maymoun , A. Zaghrane , A. Abbassi , S. Taj , B. Manaut
{"title":"基于DFT的MXenes单分子层光催化析氢和光电子性质综合研究","authors":"E. Darkaoui , M. Maymoun , A. Zaghrane , A. Abbassi , S. Taj , B. Manaut","doi":"10.1016/j.matchemphys.2025.130922","DOIUrl":null,"url":null,"abstract":"<div><div>This paper investigates the structural, electronic, optical, and photocatalytic properties of the <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>X</mi><msub><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> MXene system <span><math><mrow><mo>(</mo><mi>X</mi><mo>=</mo><mi>C</mi><mspace></mspace><mi>o</mi><mi>r</mi><mspace></mspace><mi>N</mi><mo>;</mo><mi>T</mi><mo>=</mo><mi>C</mi><mi>l</mi><mspace></mspace><mi>o</mi><mi>r</mi><mspace></mspace><mi>H</mi><mo>)</mo></mrow></math></span> using density functional theory (DFT)-based theoretical calculations. Thermal and dynamic stabilities of all investigated monolayers were evaluated through ab initio molecular dynamics (AIMD) simulations and phonon dispersion calculations, confirming their structural stability under various conditions. Electronic band structure calculations, performed using both PBE-GGA and HSE06 exchange–correlation functionals, revealed that C-based MXenes <span><math><mrow><mo>(</mo><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub><mspace></mspace><mi>and</mi><mspace></mspace><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>)</mo></mrow></math></span> exhibit semiconducting behavior with HSE06 band gaps of 1.7214 eV and 1.8241 eV, respectively, while N-based MXenes <span><math><mrow><mo>(</mo><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub><mspace></mspace><mi>and</mi><mspace></mspace><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>)</mo></mrow></math></span> show metallic characteristics. Optical property analysis of <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> and <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> monolayers demonstrated strong UV absorption and consistent reflectivity. These findings suggest high potential for UV-driven photocatalytic applications, particularly in environmental remediation and energy conversion processes utilizing both UV and visible light. All of the results show that <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> <span><math><mrow><mo>(</mo><mi>T</mi><mo>=</mo><mi>C</mi><mi>l</mi><mo>,</mo><mi>H</mi><mo>)</mo></mrow></math></span> MXenes monolayers are excellent candidates for optoelectronic and photocatalytic water splitting applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"342 ","pages":"Article 130922"},"PeriodicalIF":4.3000,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comprehensive Investigation Monolayers-dependent photocatalytic hydrogen evolution and optoelectronic properties of MXenes through DFT Study\",\"authors\":\"E. Darkaoui , M. Maymoun , A. Zaghrane , A. Abbassi , S. Taj , B. Manaut\",\"doi\":\"10.1016/j.matchemphys.2025.130922\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This paper investigates the structural, electronic, optical, and photocatalytic properties of the <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>X</mi><msub><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> MXene system <span><math><mrow><mo>(</mo><mi>X</mi><mo>=</mo><mi>C</mi><mspace></mspace><mi>o</mi><mi>r</mi><mspace></mspace><mi>N</mi><mo>;</mo><mi>T</mi><mo>=</mo><mi>C</mi><mi>l</mi><mspace></mspace><mi>o</mi><mi>r</mi><mspace></mspace><mi>H</mi><mo>)</mo></mrow></math></span> using density functional theory (DFT)-based theoretical calculations. Thermal and dynamic stabilities of all investigated monolayers were evaluated through ab initio molecular dynamics (AIMD) simulations and phonon dispersion calculations, confirming their structural stability under various conditions. Electronic band structure calculations, performed using both PBE-GGA and HSE06 exchange–correlation functionals, revealed that C-based MXenes <span><math><mrow><mo>(</mo><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub><mspace></mspace><mi>and</mi><mspace></mspace><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>)</mo></mrow></math></span> exhibit semiconducting behavior with HSE06 band gaps of 1.7214 eV and 1.8241 eV, respectively, while N-based MXenes <span><math><mrow><mo>(</mo><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub><mspace></mspace><mi>and</mi><mspace></mspace><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>N</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>)</mo></mrow></math></span> show metallic characteristics. Optical property analysis of <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><mi>C</mi><msub><mrow><mi>l</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> and <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> monolayers demonstrated strong UV absorption and consistent reflectivity. These findings suggest high potential for UV-driven photocatalytic applications, particularly in environmental remediation and energy conversion processes utilizing both UV and visible light. All of the results show that <span><math><mrow><mi>S</mi><msub><mrow><mi>c</mi></mrow><mrow><mn>2</mn></mrow></msub><mi>C</mi><msub><mrow><mi>T</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> <span><math><mrow><mo>(</mo><mi>T</mi><mo>=</mo><mi>C</mi><mi>l</mi><mo>,</mo><mi>H</mi><mo>)</mo></mrow></math></span> MXenes monolayers are excellent candidates for optoelectronic and photocatalytic water splitting applications.</div></div>\",\"PeriodicalId\":18227,\"journal\":{\"name\":\"Materials Chemistry and Physics\",\"volume\":\"342 \",\"pages\":\"Article 130922\"},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2025-05-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Chemistry and Physics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0254058425005681\",\"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":"Materials Chemistry and Physics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0254058425005681","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}
Comprehensive Investigation Monolayers-dependent photocatalytic hydrogen evolution and optoelectronic properties of MXenes through DFT Study
This paper investigates the structural, electronic, optical, and photocatalytic properties of the MXene system using density functional theory (DFT)-based theoretical calculations. Thermal and dynamic stabilities of all investigated monolayers were evaluated through ab initio molecular dynamics (AIMD) simulations and phonon dispersion calculations, confirming their structural stability under various conditions. Electronic band structure calculations, performed using both PBE-GGA and HSE06 exchange–correlation functionals, revealed that C-based MXenes exhibit semiconducting behavior with HSE06 band gaps of 1.7214 eV and 1.8241 eV, respectively, while N-based MXenes show metallic characteristics. Optical property analysis of and monolayers demonstrated strong UV absorption and consistent reflectivity. These findings suggest high potential for UV-driven photocatalytic applications, particularly in environmental remediation and energy conversion processes utilizing both UV and visible light. All of the results show that MXenes monolayers are excellent candidates for optoelectronic and photocatalytic water splitting applications.
期刊介绍：
Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.
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