Structural stability, dynamical stability, thermoelectric properties, and elastic properties of GeTe at high pressure

热电效应 材料科学 凝聚态物理 塞贝克系数 声子 相(物质) 三角晶系 热力学 结晶学 物理 晶体结构 化学 量子力学
作者
Hardik L. Kagdada,Prafulla K. Jha,Piotr Śpiewak,Krzysztof J. Kurzydłowski
出处
期刊:Physical review 卷期号:97 (13) 被引量:43
标识
DOI:10.1103/physrevb.97.134105
摘要

The stability of GeTe in rhombohedral ($R3m$), face centred cubic ($Fm3m$), and simple cubic ($Pm3m$) phases has been studied using density functional perturbation theory. The rhombohedral phase of GeTe is dynamically stable at 0 GPa, while $Fm3m$ and $Pm3m$ phases are stable at 3.1 and 33 GPa, respectively. The pressure-dependent phonon modes are observed in $Fm3m$ and $Pm3m$ phases at \ensuremath{\Gamma} and $M$ points, respectively. The electronic and the thermoelectric properties have been investigated for the stable phases of GeTe. The electronic band gap for rhombohedral and $Fm3m$ phases of GeTe has been observed as 0.66 and 0.17 eV, respectively, while the $Pm3m$ phase shows metallic behavior. We have used the Boltzmann transport equation under a rigid band approximation and constant relaxation time approximation as implemented in boltztrap code for the calculation of thermoelectric properties of GeTe. The metallic behavior of $Pm3m$ phase gives a very low value of Seebeck coefficient compared to the other two phases as a function of temperature and the chemical potential \ensuremath{\mu}. It is observed that the rhombohedral phase of GeTe exhibits higher thermoelectric performance. Due to the metallic nature of $Pm3m$ phase, negligible thermoelectric performance is observed compared to $R3m$ and $Fm3m$-GeTe. The calculated lattice thermal conductivities are low for $Fm3m$-GeTe and high for $R3m$-GeTe. At the relatively higher temperature of 1350 K, the figure of merit $\mathit{ZT}$ is found to be 0.7 for rhombohedral GeTe. The elastic constants satisfy the Born stability criteria for all three phases. The rhombohedral and $Fm3m$ phases exhibits brittleness and the $Pm3m$ phase shows ductile nature.
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