Suppression of charge carrier recombination in a Ta3N5 photoanode via defect regulation: a theoretical investigation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10489917" target="_blank" >RIV/00216208:11310/24:10489917 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=x4uTDoHenu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=x4uTDoHenu</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d4ta01693a" target="_blank" >10.1039/d4ta01693a</a>

Result language
angličtina
Original language name
Suppression of charge carrier recombination in a Ta3N5 photoanode via defect regulation: a theoretical investigation
Original language description
Defect-induced charge carrier recombination in a photoanode significantly restricts the efficiency of solar-driven water splitting. By systematically investigating the photoexcited charge carrier recombination dynamics of Ta3N5 with intrinsic defects, charge states, oxygen (O) impurities, and metal doping based on density functional theory (DFT) calculations and nonadiabatic molecular dynamics (NAMD) simulations, we propose two strategies to mitigate defect-induced charge carrier recombination: ionizing nitrogen (N) vacancies and magnesium (Mg) doping. Our results show that tantalum (Ta) reduction induced by N vacancies is the primary factor in reducing the carrier lifetime of the Ta3N5 photoanode. Ionizing N vacancies and Mg doping can tune the charges of reduced Ta species near the N vacancies, thus extending the recombination lifetime. By contrast, charge-balanced metal and O impurities co-doping in Ta3N5 photoanodes cannot significantly increase the lifetime. Our investigation sheds new light on understanding the charge carrier recombination mechanism and provides dependable strategies to improve the water-splitting performance of the Ta3N5 photoanode.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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