Phonon transport manipulation in TiSe2 via reversible charge density wave melting

IF 9.1 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Martí Raya-Moreno, Claudio Cazorla, Enric Canadell, Riccardo Rurali
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引用次数: 0

Abstract

Titanium diselenide (TiSe2) is a layered material that under a critical temperature of Tc ≈ 200 K features a periodic modulation of the electron density, known as charge density wave (CDW), which finds applications in quantum information and emerging electronic devices. Here, we present first-principles calculations showing the suppression of the CDW via photoexcitation and consequent stabilization of the undistorted high-temperature phase, in agreement with experimental observations. Interestingly, the unfolded CDW melting is accompanied by a sizable reduction in the thermal conductivity, κ, of up to 25% and a large entropy increase of ~10 J K−1 kg−1. The significant κ variation is almost entirely originated from photoinduced changes in the phonon–phonon scattering processes involving a high-symmetry soft phonon mode. Our results open new possibilities in the design of devices for thermal management and phonon-based logic, and suggest original applications in the of context solid-state cooling.

Abstract Image

通过可逆电荷密度波熔化实现 TiSe2 中的声子传输操纵
二硒化钛(TiSe2)是一种层状材料,在临界温度 Tc ≈ 200 K 的条件下,电子密度会发生周期性调制,即电荷密度波(CDW),这种现象在量子信息和新兴电子设备中得到了应用。在此,我们提出了第一原理计算结果,表明通过光激发抑制了电荷密度波,从而稳定了未扭曲的高温相,这与实验观察结果一致。有趣的是,在展开的 CDW 熔化过程中,热导率 κ 显著降低了 25%,熵增加了约 10 J K-1 kg-1。κ的显著变化几乎完全源于声子-声子散射过程中涉及高对称性软声子模式的光诱导变化。我们的研究结果为热管理设备和基于声子的逻辑设计提供了新的可能性,并提出了固态冷却方面的新应用。
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来源期刊
npj 2D Materials and Applications
npj 2D Materials and Applications Engineering-Mechanics of Materials
CiteScore
14.50
自引率
2.10%
发文量
80
审稿时长
15 weeks
期刊介绍: npj 2D Materials and Applications publishes papers on the fundamental behavior, synthesis, properties and applications of existing and emerging 2D materials. By selecting papers with the potential for impact, the journal aims to facilitate the transfer of the research of 2D materials into wide-ranging applications.
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