Optical conductivity of highly mismatched GaP alloys

Highly mismatched alloys are promising for applications to intermediate-band (IB) solar cells. Here, we report first-principles prediction of intermediate bands in GaP on the basis of hybrid-density-functional theory, which enables to handle large supercells including defects with much better accura...

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Bibliographic Details
Published inApplied physics letters Vol. 102; no. 2
Main Authors Gohda, Yoshihiro, Tsuneyuki, Shinji
Format Journal Article
LanguageEnglish
Published 14.01.2013
Subjects
Alloys
Band theory
Bands
Gaps
Handles
Mathematical analysis
Optical transition
Solar cells
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ISSN0003-6951
1077-3118
DOI10.1063/1.4773526

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Summary:Highly mismatched alloys are promising for applications to intermediate-band (IB) solar cells. Here, we report first-principles prediction of intermediate bands in GaP on the basis of hybrid-density-functional theory, which enables to handle large supercells including defects with much better accuracy than semilocal functionals. Calculated optical conductivity reveals that the intermediate states due to co-doped Mg and O have sufficiently high optical transition probability. The multiple gaps are robust against thermalization. Intermediate-band states become more delocalized by hybridization with phosphorus-vacancy states, increasing the optical transition probability.
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ISSN:0003-6951
1077-3118
DOI:10.1063/1.4773526