Journal
ACS ENERGY LETTERS
Volume 6, Issue 4, Pages 1392-1398Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsenergylett.1c00380
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Funding
- EPSRC Centre for Doctoral Training in the Advanced Characterisation of Materials (CDT-ACM) [EP/S023259/1]
- EPSRC [EP/L000202, EP/R029431, EP/T022213]
- UK Materials and Molecular Modelling (MMM) Hub [EP/T022213, EP/P020194]
- EPSRC [2327795] Funding Source: UKRI
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CdTe is currently the largest thin-film photovoltaic technology, but its maximum power conversion efficiency is reduced by over 5% due to the influence of cadmium vacancies. Research has found that cadmium vacancies facilitate rapid charge-carrier recombination.
CdTe is currently the largest thin-film photovoltaic technology. Non-radiative electron-hole recombination reduces the solar conversion efficiency from an ideal value of 32% to a current champion performance of 22%. The cadmium vacancy (V-Cd) is a prominent acceptor species in p-type CdTe; however, debate continues regarding its structural and electronic behavior. Using ab initio defect techniques, we calculate a negative-U double-acceptor level for VCd, while reproducing the VCd1-hole-polaron, reconciling theoretical predictions with experimental observations. We find the cadmium vacancy facilitates rapid charge-carrier recombination, reducing maximum power-conversion efficiency by over 5% for untreated CdTe-a consequence of tellurium dimerization, metastable structural arrangements, and anharmonic potential energy surfaces for carrier capture.
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