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首页> 外文期刊>Journal of Materials Research >DFT based study on structural stability and transport properties of Sr_3AsN: A potential thermoelectric material
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DFT based study on structural stability and transport properties of Sr_3AsN: A potential thermoelectric material

机译：基于DFT基于SR_3ASN的结构稳定性和运输性能的研究：潜在的热电材料

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摘要

Antiperovskite materials are of high research interest because of their unusual physical properties and technological applications. Here, we report the structural stability and transport properties of Sr3AsN from firstprinciples study. The calculated equilibrium lattice parameters are in good agreement with the available data. We find that Sr3AsN is mechanically, energetically and dynamically stable at ambient conditions. Our calculated electronic structure indicates that it is a direct band gap semiconductor, with a band gap value; 1.2 eV. Sr- 4d and N- 2p orbitals predominantly contribute to the formation of the direct band gap. The calculated Seebeck coefficient of Sr3AsN is high ( 298 lV/ K at 300 K), while the lattice thermal conductivity is comparatively low ( 1.73 W/ m K). The considerable mass difference between Sr, As, and N gives rise to an intense phonon scattering that results in such low lattice thermal conductivity. Our calculated maximum thermoelectric figure of merit ( ZT) is 0.75 at 700 K, indicating that it is a potential material for thermoelectric device applications.
机译：由于其不寻常的物理性质和技术应用，Antiperovskite材料具有很高的研究兴趣。在这里，我们从FirstPrinciple研究报告了SR3ASN的结构稳定性和运输特性。计算的平衡晶格参数与可用数据很好。我们发现SR3ASN在环境条件下机械上，能量充沛，动态稳定。我们计算的电子结构表示它是直接带隙半导体，带隙值; 1.2 ev。 SR-4D和N-2P轨道主要有助于形成直接带隙。计算出的Sr3Asn的塞贝克系数高（300 k处为300k），而晶格导热率相对较低（1.73W / m k）。 SR之间的大量质量差异导致强烈的声子散射，从而导致晶格导热率的低。我们计算的最大的优选最大热电值（ZT）为0.75，表示它是热电装置应用的潜在材料。

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