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Journal of the Serbian Chemical Society
2010, vol. 75, br. 2, str. 259-269
jezik rada: engleski
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doi:10.2298/JSC1002259X

DFT ispitivanja elektronske strukture indolnih boja solarne ćelije osetljive na boju
Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan University of Science & Engineering, Wuhan, Hubei, China

e-adresa: xujie0@ustc.edu

Sažetak

Serija indolnih boja koje imaju obećavajuću efikasnost za solarne ćelije osetljive na boju ispitivana je pomoću teorije funkcionala gustine na B3LYP/6-31g (d) nivou. Prikazani su geometrije osnovnih stanja, elektronske strukture i apsorpcioni spektri ovih boja. Rezultati izračunavanja ukazuju na to da su HOMO i LUMO energetski nivoi ovih boja pogodni za prijem elektrona. Njihove intenzivne i široke apsorpcione trake, kao i favorizovani energetski nivoi ekscitovanog stanja su ključni faktori za njihovu izuzetnu efikasnost u DSSC.

Ključne reči

density functional theory; indoline dyes; dye-sensitized solar cells; electronic structures

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