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Phonon properties, thermal expansion, and thermomechanics of silicene and germanene

机译：硅和锗烯的声子性质，热膨胀和热力学

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摘要

We report a hierarchical first-principles investigation on the entangled effects of lattice dimensionality and bond characteristics in the lattice dynamics of silicene and germanene. It is found that bond bending (stretching) negatively (positively) contributes to Grueneisen constant γ, which results in the negative acoustic (positive optical) γ. The layer thickening (bond weakening) caused by chemical functionalization tends to increase (decrease) the acoustic (optical) γ, due to the increased (decreased) bond-stretching effect. The excitation of the negative-γ modes results in negative thermal expansion, while mode excitation and thermal expansion compete with each other in thermomechanics. The sensitive structural and electronic responses of silicene and germanene to functionalization help us to derive a generic physical picture for two-dimensional lattice dynamics.
机译：我们报告了对硅烯和锗烯的晶格动力学中晶格维数和键合特征的纠缠效应的分级第一性原理研究。发现负（正）粘结弯曲（拉伸）对格鲁尼森常数γ有贡献，这导致负声（正光学）γ。由于增加（减少）的键拉伸作用，由化学官能化引起的层增厚（结合弱化）倾向于增加（减少）声学（光学）γ。负γ模的激发导致负热膨胀，而模激发和热膨胀在热力学中相互竞争。硅和锗烯对官能化的敏感的结构和电子响应有助于我们得出二维晶格动力学的一般物理图像。

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  • 来源
    《Physical review》 |2015年第20期|205433.1-205433.6|共6页
  • 作者

    Liang-Feng Huang; Peng-Lai Gong; Zhi Zeng;

  • 作者单位

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China,Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China,University of Science and Technology of China, Hefei 230026, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    thermal expansion; thermomechanical effects;

    机译：热膨胀;热力学效应;

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