{"title":"探索用于增强光热转换的 Ti3C2 MXene 的热学和光学特性","authors":"Hanwen Hu , Wujie Qiu , Jifen Wang","doi":"10.1016/j.comptc.2024.114903","DOIUrl":null,"url":null,"abstract":"<div><div>Ti<sub>3</sub>C<sub>2</sub> MXene, a member of the two-dimensional (2D) transition metal carbides family, has garnered significant attention for its exceptional photothermal properties. To understand the mechanistic underpinnings of this feature, we conducted a comprehensive first-principles density functional theory analysis. This study was aimed at investigating the electronic band structure and vibrational characteristics of Ti<sub>3</sub>C<sub>2</sub> MXene to unravel its microscopic process of photothermal conversion. After obtaining its optical and thermal properties, the process by which the material moves from light absorption to heat release is elucidated. The presence of localized surface plasmon resonance (LSPR) effects in Ti<sub>3</sub>C<sub>2</sub> is proved by Finite-difference time-domain (FDTD) simulations. The synergy between the high thermal conductivity network in the Ti layers and the LSPR phenomenon is believed to be responsible for the superior photothermal conversion capabilities. This investigation enhances the understanding of the intrinsic properties of Ti<sub>3</sub>C<sub>2</sub> MXene, confirming its status as an ultrahigh photothermal conversion material.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114903"},"PeriodicalIF":3.0000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion\",\"authors\":\"Hanwen Hu , Wujie Qiu , Jifen Wang\",\"doi\":\"10.1016/j.comptc.2024.114903\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Ti<sub>3</sub>C<sub>2</sub> MXene, a member of the two-dimensional (2D) transition metal carbides family, has garnered significant attention for its exceptional photothermal properties. To understand the mechanistic underpinnings of this feature, we conducted a comprehensive first-principles density functional theory analysis. This study was aimed at investigating the electronic band structure and vibrational characteristics of Ti<sub>3</sub>C<sub>2</sub> MXene to unravel its microscopic process of photothermal conversion. After obtaining its optical and thermal properties, the process by which the material moves from light absorption to heat release is elucidated. The presence of localized surface plasmon resonance (LSPR) effects in Ti<sub>3</sub>C<sub>2</sub> is proved by Finite-difference time-domain (FDTD) simulations. The synergy between the high thermal conductivity network in the Ti layers and the LSPR phenomenon is believed to be responsible for the superior photothermal conversion capabilities. This investigation enhances the understanding of the intrinsic properties of Ti<sub>3</sub>C<sub>2</sub> MXene, confirming its status as an ultrahigh photothermal conversion material.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114903\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004420\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004420","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion
Ti3C2 MXene, a member of the two-dimensional (2D) transition metal carbides family, has garnered significant attention for its exceptional photothermal properties. To understand the mechanistic underpinnings of this feature, we conducted a comprehensive first-principles density functional theory analysis. This study was aimed at investigating the electronic band structure and vibrational characteristics of Ti3C2 MXene to unravel its microscopic process of photothermal conversion. After obtaining its optical and thermal properties, the process by which the material moves from light absorption to heat release is elucidated. The presence of localized surface plasmon resonance (LSPR) effects in Ti3C2 is proved by Finite-difference time-domain (FDTD) simulations. The synergy between the high thermal conductivity network in the Ti layers and the LSPR phenomenon is believed to be responsible for the superior photothermal conversion capabilities. This investigation enhances the understanding of the intrinsic properties of Ti3C2 MXene, confirming its status as an ultrahigh photothermal conversion material.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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