Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Si24: An Efficient Solar Cell Material

Si24: An Efficient Solar Cell Material
Jiajun Linghu, Yuan Ping Feng, Shuyan Xu, Lei Shen, Ming Yang
Si24, a recently synthesized allotrope of silicon, has received much attention due to its quasi-direct band gap around 1.3 eV. To explore its potential application as a solar cell device, we investigated the doping effect on the electronic properties of Si24 using first-principles calculations. It is found that Si24 can be easily doped as both p- and n-type, and the dopants are readily ionized. Furthermore, the incorporation of these dopants only reduces the band gap of Si24 slightly, which remains in the ideal region for solar cells. Boron and phosphorus are identified as the most promising elements for the p-type and n-type doping in Si24, respectively, due to their low formation energies, small ionization energies, and small reductions in the band gap. These properties suggest great potential in constructing a novel Si24-based p-n junction which is highly desired for future industrial application of photovoltaic devices.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04032

DOI: 10.1021/acs.jpcc.7b04032

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