Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

Yu, Liping; Zunger, Alex

doi:10.1103/PhysRevLett.108.068701

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

Journal Article · Fri Feb 10 04:00:00 EST 2012 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.108.068701· OSTI ID:1039079

Yu, Liping; Zunger, Alex

There are numerous inorganic materials that may qualify as good photovoltaic (PV) absorbers, except that the currently available selection principle - focusing on materials with a direct band gap of {approx}1.3 eV (the Shockley-Queisser criteria) - does not provide compelling design principles even for the initial material screening. Here we offer a calculable selection metric of 'spectroscopic limited maximum efficiency (SLME)' that can be used for initial screening based on intrinsic properties alone. It takes into account the band gap, the shape of absorption spectra, and the material-dependent nonradiative recombination losses. This is illustrated here via high-throughput first-principles quasiparticle calculations of SLME for {approx}260 generalized I{sub p}III{sub q}VI{sub r} chalcopyrite materials. It identifies over 20 high-SLME materials, including the best known as well as previously unrecognized PV absorbers.

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S), USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Energy Frontier Research Centers

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1039079

Report Number(s):: NREL/JA-5900-54766

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 6 Vol. 108; ISSN 0031-9007; ISSN PRLTAO

Country of Publication:: United States

Language:: English

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Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

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