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First-principles calculations of electronic structure and optical properties of strained Mg2Si

  • Article
  • Condensed Matter Physics
  • Published:
Chinese Science Bulletin

Abstract

A detailed theoretical study on structural, electronic and optical properties of Mg2Si under the isotropic lattice deformation was performed based on the first-principles pseudopotential method. The results show that the isotropic lattice deformation results in a linear decrease in the energy gap for the direct Γ15-Γ1 and indirect Γ15-L1 transitions from 93% to 113%, while the indirect band gap Γ15-X1 increases from 93% to 104% and then reduces over 104%. When the crystal lattice is 93% compressed and 113% stretched, the magnesium silicide is a zero-gap semiconductor. Furthermore, the isotropic lattice deformation makes the dielectric function shift and the static dielectric constant change.

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Authors and Affiliations

  1. Institute of New Optoelectronic Materials and Technology, College of Science, Guizhou University, Guiyang, 550025, China

    Qian Chen, Quan Xie, FengJuan Zhao, DongMeng Cui & XuZhen Li

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  1. Qian Chen
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  2. Quan Xie
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  3. FengJuan Zhao
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  4. DongMeng Cui
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  5. XuZhen Li
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Correspondence to Quan Xie.

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Chen, Q., Xie, Q., Zhao, F. et al. First-principles calculations of electronic structure and optical properties of strained Mg2Si. Chin. Sci. Bull. 55, 2236–2242 (2010). https://doi.org/10.1007/s11434-010-3280-7

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  • DOI: https://doi.org/10.1007/s11434-010-3280-7

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