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Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2019-12-06 , DOI: 10.1039/c9ta11424f Bonny Dongre 1, 2, 3, 4 , Jesús Carrete 1, 2, 3, 4 , Shihao Wen 5, 6, 7, 8 , Jinlong Ma 5, 6, 7, 8 , Wu Li 5, 6, 7, 8 , Natalio Mingo 9, 10, 11, 12 , Georg K. H. Madsen 1, 2, 3, 4
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2019-12-06 , DOI: 10.1039/c9ta11424f Bonny Dongre 1, 2, 3, 4 , Jesús Carrete 1, 2, 3, 4 , Shihao Wen 5, 6, 7, 8 , Jinlong Ma 5, 6, 7, 8 , Wu Li 5, 6, 7, 8 , Natalio Mingo 9, 10, 11, 12 , Georg K. H. Madsen 1, 2, 3, 4
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The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice thermal conductivities are calculated considering these scattering mechanisms both individually and together. It is found that at low carrier concentrations and temperatures phonon scattering by electrons is dominant and can reproduce the experimental thermal conductivity reduction. However, at higher doping concentrations the scattering rates of phonons by point defects dominate the ones by electrons except for the lowest phonon frequencies. Consequently, phonon scattering by point defects contributes substantially to the thermal conductivity reduction in Si at defect concentrations above 1019 cm−3 even at room temperature. Only when, phonon scattering by both point defects and electrons are taken into account, excellent agreement is obtained with the experimental values at all temperatures.
中文翻译：
电子和点缺陷对声子散射的综合处理说明了高掺杂Si的导热系数降低
详细研究了导致高P和B掺杂的Si中晶格热导率降低的机理。根据第一原理计算点缺陷和电子对声子的散射速率。考虑这些散射机理，可以单独或一起计算晶格热导率。发现在低载流子浓度和温度下，电子的声子散射占主导，并且可以再现实验的热导率降低。但是，在较高的掺杂浓度下，除了最低的声子频率以外，点缺陷对声子的散射速率在电子中占主导地位。因此，在缺陷浓度高于10时，由点缺陷引起的声子散射实质上有助于降低Si中的导热系数。即使在室温下也为19 cm -3。仅当考虑了点缺陷和电子对声子的散射时，才能在所有温度下与实验值取得极好的一致性。
更新日期：2019-12-19
中文翻译：
电子和点缺陷对声子散射的综合处理说明了高掺杂Si的导热系数降低
详细研究了导致高P和B掺杂的Si中晶格热导率降低的机理。根据第一原理计算点缺陷和电子对声子的散射速率。考虑这些散射机理，可以单独或一起计算晶格热导率。发现在低载流子浓度和温度下，电子的声子散射占主导，并且可以再现实验的热导率降低。但是，在较高的掺杂浓度下，除了最低的声子频率以外，点缺陷对声子的散射速率在电子中占主导地位。因此，在缺陷浓度高于10时，由点缺陷引起的声子散射实质上有助于降低Si中的导热系数。即使在室温下也为19 cm -3。仅当考虑了点缺陷和电子对声子的散射时，才能在所有温度下与实验值取得极好的一致性。
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