Computational insights into strain modulated mechanical, electrical and thermoelectric properties of CoTiP half-Heusler

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-07-11 DOI:10.1016/j.ssc.2025.116070

Bouchrit Abir, Assiouan Kamal, Ziani Hanan, Ben Abdelouahab Fatima Zohra, El khamkhami Jamal, Achahbar Abdelfettah

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Abstract

Using Density Functional Theory (DFT) and semi-classical Boltzmann Transport Equations (BTE), our study examines the effects of isotropic compressive and tensile strain on the elastic properties, electronic band structure, phonon dispersion, and thermoelectric properties of the CoTiP half-Heusler compound. We have demonstrated dynamical and mechanical stability in almost all strained compounds. From the computed band structure, we have shown that the band-gap decreases under isotropic strain. Strain has induced modifications in transport properties, as compressed structures exhibit an increased power factor under n-type doping, while lattice thermal conductivity decreases in both −10 % and +10 % strained materials. The figure of merit ZT of unstrained CoTiP is 0.15 at 900 K for n-type doping, and it is tuned to 0.76 in the case of −10 % compressive strain at the same temperature, highlighting that induced strain enhances thermoelectric efficiency.

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CoTiP半heusler材料应变调制力学、电学和热电性能的计算分析

利用密度泛函理论（DFT）和半经典玻尔兹曼输运方程（BTE），研究了各向同性压缩应变和拉伸应变对CoTiP半heusler化合物的弹性性能、电子带结构、声子色散和热电性能的影响。我们已经证明了几乎所有应变化合物的动力学和力学稳定性。从计算的能带结构可以看出，在各向同性应变作用下，带隙减小。应变引起了输运性质的改变，因为在n型掺杂下压缩结构表现出增加的功率因数，而在−10%和+ 10%的应变材料中，晶格导热系数都降低了。对于n型掺杂，在900 K时，未应变CoTiP的优点值ZT为0.15，在相同温度下，当压缩应变为- 10%时，其优点值ZT调整为0.76，表明诱导应变提高了热电效率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.