Low-density silicon allotropes for photovoltaic ap
Post# of 22456
Posted On: 04/27/2015 8:25:12 AM
Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler, Silvana Botti, Miguel A.L. Marques, Thomas J. Lenosky, Stefan Goedecker
(Submitted on 24 Apr 2015)
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 \textit{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 quasi-direct 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
http://arxiv.org/abs/1504.06372
The above post is a clear example of material data base search with quantified results from customized algorithm. This type of information is going to drive the metamaterial sector i.e. QTMM into high gear. Like going from a Ford Fiesta to a Porsche 930!
Having a multi material scalable platform will one again prove the foresight of CEO Stephen & Co.
Maximilian Amsler, Silvana Botti, Miguel A.L. Marques, Thomas J. Lenosky, Stefan Goedecker
(Submitted on 24 Apr 2015)
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 \textit{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 quasi-direct 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
http://arxiv.org/abs/1504.06372
The above post is a clear example of material data base search with quantified results from customized algorithm. This type of information is going to drive the metamaterial sector i.e. QTMM into high gear. Like going from a Ford Fiesta to a Porsche 930!
Having a multi material scalable platform will one again prove the foresight of CEO Stephen & Co.
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