Evaluating In-Plane Thermal Expansion of Two-Dimensional Layered Materials via Effective Descriptors

热膨胀 各向异性 材料科学 张量(固有定义) 柯西应力张量 压力(语言学) 声子 热的 热障涂层 材料性能 负热膨胀 复合材料 凝聚态物理 光学 几何学 数学 热力学 数学分析 物理 图层(电子) 哲学 语言学
作者
Yilin Zhang,Yuanhui Sun,Huimin Mu,Hongshuai Zou,Fuyu Tian,Yuhao Fu,Lijun Zhang
出处
期刊:Journal of Physical Chemistry C [American Chemical Society]
卷期号:127 (19): 9407-9417 被引量:2
标识
DOI:10.1021/acs.jpcc.3c02071
摘要

Two-dimensional layered materials show promising applications in miniaturized devices, such as transistors, spintronics, and field emitters. However, substantial thermal management issues, including thermal mismatch and thermal stress, may degrade device performance. To address such challenges, the thermal expansion (TE) anisotropy determined by the structure feature of layered material needs to be well understood. Here, we propose two new descriptors to evaluate the TE behavior of layered materials, namely the axial elastic deviation factor σi and the axial net thermal stress fi along the ith direction. The former, defined as the normalized elastic element difference of material elastic tensor C and compliance tensor S, can distinguish whether the thermal expansion of a material is driven by phonons (with small σi) or elastic property (with large σi) with few computational costs. The latter, axial stress (in GPa/K) induced by temperature, shows an accurate determination of the positive or negative thermal expansion along different in-plane directions of layered materials. Based on the analysis of descriptors, we found that PtS2 and PtSe2 are featured with a larger axial elastic deviation factor (>23%). Considering the elastic property, we for the first time report the in-plane negative thermal expansion in PtS2 (−1.2 ppm/K) and PtSe2 (−0.8 ppm/K). Our work provides a unified understanding of TE causes of layered materials via effective descriptors, which can serve as a guideline for high-throughput screening of thermal expansion materials and subsequent device design.
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