Exploring the thermal and optical characteristics of Ti3C2 MXene for enhanced photothermal conversion

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-10-01 DOI:10.1016/j.comptc.2024.114903

Hanwen Hu , Wujie Qiu , Jifen Wang

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Abstract

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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探索用于增强光热转换的 Ti3C2 MXene 的热学和光学特性

Ti3C2 MXene 是二维（2D）过渡金属碳化物家族的一员，因其卓越的光热特性而备受关注。为了了解这一特性的机理基础，我们进行了全面的第一原理密度泛函理论分析。这项研究旨在研究 Ti3C2 MXene 的电子能带结构和振动特性，以揭示其光热转换的微观过程。在获得其光学和热学特性后，阐明了该材料从光吸收到热释放的过程。有限差分时域（FDTD）模拟证明了 Ti3C2 中存在局部表面等离子体共振（LSPR）效应。钛层中的高热导率网络与 LSPR 现象之间的协同作用被认为是产生卓越光热转换能力的原因。这项研究加深了人们对 Ti3C2 MXene 固有特性的了解，并证实了其作为超高光热转换材料的地位。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： 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.