Low-density silicon allotropes for photovoltaic applications

Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Thomas J. Lenosky, and Stefan Goedecker
Phys. Rev. B 92, 014101 – Published 1 July 2015
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Abstract

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping crystal structure prediction method. The algorithm was optimized to specifically investigate the hitherto barely explored low-density regime of the silicon phase diagram by imitating the guest-host concept of clathrate compounds. In total, 44 metastable phases are presented, of which 11 exhibit direct or quasidirect band gaps in the range of ≈1.0–1.8 eV, close to the optimal Shockley-Queisser limit of 1.4 eV, with a stronger overlap of the absorption spectra with the solar spectrum compared to conventional diamond silicon. Due to the structural resemblance to known clathrate compounds it is expected that the predicted phases can be synthesized.

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  • Received 23 April 2015
  • Revised 15 June 2015

DOI:https://doi.org/10.1103/PhysRevB.92.014101

©2015 American Physical Society

Authors & Affiliations

Maximilian Amsler1, Silvana Botti2, Miguel A. L. Marques3, Thomas J. Lenosky4, and Stefan Goedecker1,*

  • 1Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
  • 2Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility, Max-Wien-Platz 1, 07743 Jena, Germany
  • 3Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany
  • 41974 Kirby Way, San Jose, California 95124-1324, USA

  • *stefan.goedecker@unibas.ch

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Vol. 92, Iss. 1 — 1 July 2015

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