FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2295479467> ?p ?o ?g. }

• W2295479467 endingPage "3890" @default.
• W2295479467 startingPage "3884" @default.
• W2295479467 abstract "Advancing organohalide perovskite solar cells requires understanding of carrier dynamics. Electron-hole recombination is a particularly important process because it constitutes a major pathway of energy and current losses. Grain boundaries (GBs) are common in methylammonium lead iodine CH3NH3PbI3 (MAPbI3) perovskite polycrystalline films. First-principles calculations have suggested that GBs have little effect on the recombination; however, experiments defy this prediction. Using nonadiabatic (NA) molecular dynamics combined with time-domain density functional theory, we show that GBs notably accelerate the electron-hole recombination in MAPbI3. First, GBs enhance the electron-phonon NA coupling by localizing and contributing to the electron and hole wave functions and by creating additional phonon modes that couple to the electronic degrees of freedom. Second, GBs decrease the MAPbI3 bandgap, reducing the number of vibrational quanta needed to accommodate the electronic energy loss. Third, the phonon-induced loss of electronic coherence remains largely unchanged and not accelerated, as one may expect from increased electron-phonon coupling. Further, replacing iodines by chlorines at GBs reduces the electron-hole recombination. By pushing the highest occupied molecular orbital (HOMO) density away from the boundary, chlorines restore the NA coupling close to the value observed in pristine MAPbI3. By introducing higher-frequency phonons and increasing fluctuation of the electronic gap, chlorines shorten electronic coherence. Both factors compete successfully with the reduced bandgap relative to pristine MAPbI3 and favor long excited-state lifetimes. The simulations show excellent agreement with experiment and characterize how GBs and chlorine dopants affect electron-hole recombination in perovskite solar cells. The simulations suggest a route to increased photon-to-electron conversion efficiencies through rational GB passivation." @default.
• W2295479467 created "2016-06-24" @default.
• W2295479467 creator A5006250732 @default.
• W2295479467 creator A5008829628 @default.
• W2295479467 creator A5061633372 @default.
• W2295479467 date "2016-03-10" @default.
• W2295479467 modified "2023-10-10" @default.
• W2295479467 title "Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH₃NH₃PbI₃ Perovskite by Time-Domain Atomistic Simulation" @default.
• W2295479467 cites W1023776485 @default.
• W2295479467 cites W1813223549 @default.
• W2295479467 cites W1882429841 @default.
• W2295479467 cites W1964276097 @default.
• W2295479467 cites W1964678249 @default.
• W2295479467 cites W1965464747 @default.
• W2295479467 cites W1966746772 @default.
• W2295479467 cites W1970127494 @default.
• W2295479467 cites W1970902810 @default.
• W2295479467 cites W1979014239 @default.
• W2295479467 cites W1979086238 @default.
• W2295479467 cites W1981368803 @default.
• W2295479467 cites W1986717625 @default.
• W2295479467 cites W1988182882 @default.
• W2295479467 cites W1994505430 @default.
• W2295479467 cites W1998343415 @default.
• W2295479467 cites W1999228708 @default.
• W2295479467 cites W2003478788 @default.
• W2295479467 cites W2006619554 @default.
• W2295479467 cites W2014446770 @default.
• W2295479467 cites W2018259915 @default.
• W2295479467 cites W2038029283 @default.
• W2295479467 cites W2041542811 @default.
• W2295479467 cites W2042468043 @default.
• W2295479467 cites W2044423188 @default.
• W2295479467 cites W2044591029 @default.
• W2295479467 cites W2048860260 @default.
• W2295479467 cites W2049397384 @default.
• W2295479467 cites W2056269736 @default.
• W2295479467 cites W2058398316 @default.
• W2295479467 cites W2065204918 @default.
• W2295479467 cites W2067066372 @default.
• W2295479467 cites W2068920655 @default.
• W2295479467 cites W2069616023 @default.
• W2295479467 cites W2073726416 @default.
• W2295479467 cites W2075511306 @default.
• W2295479467 cites W2076427756 @default.
• W2295479467 cites W2079753334 @default.
• W2295479467 cites W2083222334 @default.
• W2295479467 cites W2085867137 @default.
• W2295479467 cites W2087044477 @default.
• W2295479467 cites W2087902811 @default.
• W2295479467 cites W2092598581 @default.
• W2295479467 cites W2098911987 @default.
• W2295479467 cites W2129432357 @default.
• W2295479467 cites W2129970907 @default.
• W2295479467 cites W2132118031 @default.
• W2295479467 cites W2143338675 @default.
• W2295479467 cites W2144251237 @default.
• W2295479467 cites W2150315542 @default.
• W2295479467 cites W2169135284 @default.
• W2295479467 cites W2208397538 @default.
• W2295479467 cites W2256376455 @default.
• W2295479467 cites W2271885396 @default.
• W2295479467 cites W2277835040 @default.
• W2295479467 cites W2289994827 @default.
• W2295479467 cites W2314123433 @default.
• W2295479467 cites W2314583577 @default.
• W2295479467 cites W2318234660 @default.
• W2295479467 cites W2318724650 @default.
• W2295479467 cites W2320318733 @default.
• W2295479467 cites W2324667269 @default.
• W2295479467 cites W2328061129 @default.
• W2295479467 cites W2328692830 @default.
• W2295479467 cites W2329126810 @default.
• W2295479467 cites W2329168976 @default.
• W2295479467 cites W2329327243 @default.
• W2295479467 cites W2330552328 @default.
• W2295479467 cites W2333745580 @default.
• W2295479467 cites W2410624289 @default.
• W2295479467 cites W2416584785 @default.
• W2295479467 cites W2417353325 @default.
• W2295479467 cites W2419504002 @default.
• W2295479467 cites W2440060170 @default.
• W2295479467 cites W2464825725 @default.
• W2295479467 cites W2507995640 @default.
• W2295479467 cites W3105103439 @default.
• W2295479467 doi "https://doi.org/10.1021/jacs.6b00645" @default.
• W2295479467 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26930494" @default.
• W2295479467 hasPublicationYear "2016" @default.
• W2295479467 type Work @default.
• W2295479467 sameAs 2295479467 @default.
• W2295479467 citedByCount "306" @default.
• W2295479467 countsByYear W22954794672016 @default.
• W2295479467 countsByYear W22954794672017 @default.
• W2295479467 countsByYear W22954794672018 @default.
• W2295479467 countsByYear W22954794672019 @default.
• W2295479467 countsByYear W22954794672020 @default.
• W2295479467 countsByYear W22954794672021 @default.
• W2295479467 countsByYear W22954794672022 @default.

• next