Strain trailing band engineering and phonon transport of high ZT ZrCoBi Half-Heusler alloy: A Mechanistic understanding from the first principles

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-04-24 DOI:10.1039/d5cp01052g

S. Mahakal, Avijit Jana, Subrata Jana, Prasanjit Samal

引用次数: 0

Abstract

Enhancing the thermoelectric (TE) performance of materials requires simultaneous optimization of the power factor (PF) and reduction of thermal conductivity (κ), a challenging task due to their interdependent nature. This work demonstrates a concurrent enhancement of PF and reduction of κ in the p-type half-Heusler compound, ZrCoBi. Using ab initio electronic structure calculations, we investigate the impact of isotropic strain tensile and compressive on the T E properties of materials. Our analysis encompasses electronic structure, mechanical properties, lattice dynamics, Seebeck coefficient, electrical and thermal conductivity, PF, and the figure of merit (ZT ).

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高ZT ZrCoBi半heusler合金的应变拖带工程和声子输运：从第一性原理的机理理解

提高材料的热电（TE）性能需要同时优化功率因数（PF）和降低导热系数（κ），由于它们相互依存的性质，这是一项具有挑战性的任务。这项工作证明了p型半赫斯勒化合物ZrCoBi中PF的同时增强和κ的减少。使用从头计算电子结构计算，我们研究了各向同性应变拉伸和压缩对材料T E性能的影响。我们的分析包括电子结构、机械性能、晶格动力学、塞贝克系数、电导率和热导率、PF和品质因数（ZT）。

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

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.