Low-density silicon allotropes for photovoltaic applications

Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Lenosky, Thomas J. and Goedecker, Stefan. (2015) Low-density silicon allotropes for photovoltaic applications. Physical Review B, 92 (1). 014101.

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Official URL: https://edoc.unibas.ch/73859/

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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 approximate to 1.0-1.8 eV, close to the optimal Shockley-Queisser limit of approximate to 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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Apr 2020 10:07
Deposited On:16 Apr 2020 10:07

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