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Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: First-principles study

机译：比较金刚石，硅和碳化硅中的电子-声子耦合强度：第一性原理研究

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摘要

Kenormalization or the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon, and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of the vibrational state to the valence band maximum and to the conduction band minimum. The strength of phonon coupling to the valence band maximum is similar between the three systems and is dominated by vibrations that change the bond length. The coupling strength to the conduction band minimum differs significantly in diamond, silicon carbide, and silicon. In diamond, the coupling is dominated by six small pockets of vibrational states in the phonon Brillouin zone that are ultimately responsible for the stronger electron-phonon coupling in this material. Our results represent a first step towards the development of an a priori understanding of electron-phonon coupling in semiconductors and insulators that should aid the design of materials with tailored electron-phonon coupling properties.
机译：从第一原理出发，研究了四面体半导体金刚石，硅和立方碳化硅中由于电子-声子耦合而引起的归一化或电子带隙。振动态与价带最大值和导带最小值的耦合之间存在显着差异。在三个系统之间，声子耦合至价带最大值的强度相似，并且受改变键长的振动支配。在金刚石，碳化硅和硅中，与导带最小值的耦合强度显着不同。在钻石中，耦合由声子布里渊区中的六个振动态小口袋主导，这些小振动态最终导致了这种材料中更强的电子-声子耦合。我们的结果代表了对先验理解半导体和绝缘体中电子-声子耦合的第一步，这将有助于设计具有定制电子-声子耦合特性的材料。

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  • 来源
    《Physical review》 |2014年第21期|214304.1-214304.8|共8页
  • 作者

    Bartomeu Monserrat; R. J. Needs;

  • 作者单位

    TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom;

    TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom;

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  • 正文语种 eng
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  • 关键词

    elemental semiconductors;

    机译：元素半导体;

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