The exceptional electron transfer properties and low thermal conductivity of two-dimensional layered materials render them a promising choice for thermoelectric applications. In this study, we explore the stability, electronic properties, and thermoelectric characteristics of materials composed of two-dimensionally layered transition metal nitride HfNF. Our research findings show that the structure of HfNF is stable and exhibits the properties of a direct bandgap semiconductor. Furthermore, we employ the Boltzmann transport theory and Slack model to investigate the thermoelectric properties of HfNF within the temperature range of 300 to 900 K. The HfNF materials exhibit relatively large thermoelectric dominance values ( values), with the -type HfNF demonstrating a maximum value of 1.46. Furthermore, utilizing the quasi-harmonic Debye model, thermodynamic properties such as heat capacity, coefficient of thermal expansion, and bulk modulus within the 6 GPa and 600 K range are estimated. Based on these calculations, it is predicted that two-dimensional HfNF materials will serve as promising new materials for thermoelectric applications spanning from 300 to 900 K.

中文翻译：

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二维三元过渡金属氮化物HfNF的热电性能

二维层状材料卓越的电子传输特性和低导热率使其成为热电应用的有前途的选择。在这项研究中，我们探索了二维层状过渡金属氮化物HfNF组成的材料的稳定性、电子性能和热电特性。我们的研究结果表明，HfNF 的结构稳定，并表现出直接带隙半导体的特性。此外，我们利用玻尔兹曼输运理论和Slack模型研究了HfNF在300至900 K温度范围内的热电性能。HfNF材料表现出相对较大的热电优势值（值），与-HfNF 型表现出最大值为 1.46。此外，利用准谐波德拜模型，估计了 6 GPa 和 600 K 范围内的热力学特性，例如热容量、热膨胀系数和体积模量。基于这些计算，预计二维 HfNF 材料将成为 300 至 900 K 热电应用的有前途的新材料。