Electronic and Optical Properties of Novel Phases of Silicon and Silicon-Based Derivatives
ORAL
Abstract
Recent discoveries of two novel phases of silicon, Si$_{\mathrm{20}}$ and Si$_{\mathrm{24}}$, lead to promises of quasi-direct band gap silicon crystals that are capable of complementing indirect-gap diamond cubic silicon for use in the solar cell industry. This work studies the quasiparticle excitations and optical spectra of these two structures, Si$_{\mathrm{20}}$ and Si$_{\mathrm{24}}$, assessing their suitability for use as photovoltaic materials. We carry out ab initio GW and GW-BSE calculations for the quasiparticle excitations and optical spectra, respectively, including self-energy and electron-hole interaction effects. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.
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Authors
Chin Shen Ong
Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
Sangkook Choi
Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
Steven G. Louie
University of California at Berkeley, Lawrence Berkeley National Lab
University of California - Berkeley and Lawrence Berkeley National Lab
Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory
Univ of California - Berkeley and Lawrence Berkeley National Lab
Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
University of California, Berkeley and Lawrence Berkeley National Laboratory
University of California at Berkeley and Lawrence Berkeley National Laboratory
UC Berkeley and Lawrence Berkeley National Lab
University of California at Berkeley and Lawrence Berkeley National Lab
Physics Department, UC Berkeley and Lawrence Berkeley National Lab
Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Lab, Berkeley, CA 94720, USA
