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Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles

机译：从第一个原则的高温SNS中强大的厌声和高热电效率

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摘要

SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cmcm phase above 800 K. Making use of first-principles calculations, here we show that the electronic and vibrational properties of both materials are very similar in this phase and, consequently, SnS is also expected to have a high thermoelectric figure of merit at high temperature in its Cmcm phase. In fact, the electronic power factor and lattice thermal conductivity are comparable for both materials, which ensures a similar figure of merit. As in the case of SnSe, the vibrational properties of SnS in the Cmcm phase are far from trivial and are dominated by huge anharmonic effects. Its phonon spectra are strongly renormalized by anharmonicity and the spectral functions of some particular in-plane modes depict anomalous non-Lorentzian profiles. Finally, we show that nonperturbative anharmonic effects in the third-order force-constants are crucial in the calculation of the lattice thermal conductivity. Our results motivate new experiments in the high-temperature regime to measure the figure of merit of SnS.
机译：SNS和SNSE是具有常见相图的异形材料。最近，SNSE被发现是其高温CMCM相位高于800 K的内在热电材料。利用第一原理计算，这里我们表明这两种材料的电子和振动性质非常相似因此，还期望SNS在其CMCM相中具有高温高温的高温优点。事实上，电子功率因数和晶格导热率与两种材料相当，可确保类似的优点图。如在SNSE的情况下，CMCM阶段SNS的振动性质远远不均匀，并且由巨大的无谐波效应主导。通过AnhArmonicity和某种特定面内模式的光谱功能，其声光谱是强烈的重字，描绘了异常的非洛伦兹型材。最后，我们表明，在三阶力常数中的非触发性Anharmonic效应对于晶格导热率的计算至关重要。我们的结果激发了高温制度的新实验，以测量SNS的优点。

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  • 来源
    《Physical review》 |2019年第21期|214307.1-214307.8|共8页
  • 作者

    Aseginolaza Unai; Bianco Raffaello; Monacelli Lorenzo; Paulatto Lorenzo; Calandra Matteo; Mauri Francesco; Bergara Aitor; Errea Ion;

  • 作者单位

    Univ Basque Country CSIC CFM Paseo Manuel Lardizabal 5 Donostia San Sebastian 20018 Basque Country Spain|Donostia Int Phys Ctr DIPC Manuel Lardizabal Pasealekua 4 Donostia San Sebastian 20018 Basque Country Spain|Univ Basque Country UPV EHU Gipuzkoako Ingn Eskola Fis Aplikatua Saila 1 Europa Plaza 1 Donostia San Sebastian 20018 Basque Country Spain;

    Univ Basque Country CSIC CFM Paseo Manuel Lardizabal 5 Donostia San Sebastian 20018 Basque Country Spain;

    Univ Roma Sapienza Dipartimento Fis Piazzale Aldo Moro 5 I-00185 Rome Italy;

    Univ Paris 06 Sorbonne Univ UPMC IMPMC UMR 7590 CNRS MNHN IRD 4 Pl Jussieu F-75005 Paris France;

    Sorbonne Univ CNRS Inst Nanosci Paris UMR7588 F-75252 Paris France;

    Univ Roma Sapienza Dipartimento Fis Piazzale Aldo Moro 5 I-00185 Rome Italy;

    Univ Basque Country CSIC CFM Paseo Manuel Lardizabal 5 Donostia San Sebastian 20018 Basque Country Spain|Donostia Int Phys Ctr DIPC Manuel Lardizabal Pasealekua 4 Donostia San Sebastian 20018 Basque Country Spain|Univ Basque Country UPV EHU Dept Fis Mat Condensada Bilbao 48080 Basque Country Spain;

    Univ Basque Country CSIC CFM Paseo Manuel Lardizabal 5 Donostia San Sebastian 20018 Basque Country Spain|Donostia Int Phys Ctr DIPC Manuel Lardizabal Pasealekua 4 Donostia San Sebastian 20018 Basque Country Spain|Univ Basque Country UPV EHU Gipuzkoako Ingn Eskola Fis Aplikatua Saila 1 Europa Plaza 1 Donostia San Sebastian 20018 Basque Country Spain;

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