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Strain-Induced Energy Band Gap Opening in Two-Dimensional Bilayered Silicon Film

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Abstract

This work presents a theoretical study of the structural and electronic properties of bilayered silicon film (BiSF) under in-plane biaxial strain/stress using density functional theory (DFT). Atomic structures of the two-dimensional (2-D) silicon films are optimized by using both the local-density approximation (LDA) and generalized gradient approximation (GGA). In the absence of strain/stress, five buckled hexagonal honeycomb structures of the BiSF with triangular lattice have been obtained as local energy minima, and their structural stability has been verified. These structures present a Dirac-cone shaped energy band diagram with zero energy band gaps. Applying a tensile biaxial strain leads to a reduction of the buckling height. Atomically flat structures with zero buckling height have been observed when the AA-stacking structures are under a critical biaxial strain. Increase of the strain between 10.7% and 15.4% results in a band-gap opening with a maximum energy band gap opening of ∼0.17 eV, obtained when a 14.3% strain is applied. Energy band diagrams, electron transmission efficiency, and the charge transport property are calculated. Additionally, an asymmetric energetically favorable atomic structure of BiSF shows a non-zero band gap in the absence of strain/stress and a maximum band gap of 0.15 eV as a −1.71% compressive strain is applied. Both tensile and compressive strain/stress can lead to a band gap opening in the asymmetric structure.

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Authors and Affiliations

  1. Department of Electrical Engineering, Wright State University, Dayton, OH, 45435, USA

    Z. Ji & Y. Zhuang

  2. Department of Electrical and Computer Engineering, Purdue University, West Lafayette, IN, 47907, USA

    R. Zhou

  3. School of Science and Mathematics, The Citadel, Charleston, SC, 29409, USA

    L. C. Lew Yan Voon

Authors
  1. Z. Ji
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  2. R. Zhou
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  3. L. C. Lew Yan Voon
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  4. Y. Zhuang
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Correspondence to Y. Zhuang.

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Ji, Z., Zhou, R., Lew Yan Voon, L.C. et al. Strain-Induced Energy Band Gap Opening in Two-Dimensional Bilayered Silicon Film. J. Electron. Mater. 45, 5040–5047 (2016). https://doi.org/10.1007/s11664-016-4682-3

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  • DOI: https://doi.org/10.1007/s11664-016-4682-3

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