TiO2 band shift by nitrogen-containing heterocycles in dye-sensitized solar cells : a periodic density functional theory study

A density functional theory (DFT) method (periodic DMol3) with full geometry optimization was used to study the adsorption of nitrogen-containing heterocycles such as pyrazole, imidazole, 1,2,4-triazole, pyridine, pyrimidine, pyrazine, and 4-t-butylpyridine (TBP) on TiO2 anatase (101), (100), and (0...

Description complète

Détails bibliographiques

Publié dans:	Langmuir : the ACS journal of surfaces and colloids. - 1991. - 24(2008), 8 vom: 15. Apr., Seite 4411-9
Auteur principal:	Kusama, Hitoshi (Auteur)
Autres auteurs:	Orita, Hideo, Sugihara, Hideki
Format:	Article en ligne
Langue:	English
Publié:	2008
Accès à la collection:	Langmuir : the ACS journal of surfaces and colloids
Sujets:	Journal Article