TY - JOUR
T1 - Transport properties in the rubrene crystal
T2 - Electronic coupling and vibrational reorganization energy
AU - Da Silva Filho, Demétrio A.
AU - Kim, Eung Gun
AU - Bredas, Jean-Luc
PY - 2005/4/18
Y1 - 2005/4/18
N2 - The use of quantum chemical calculations of the electronic band structure and vibrational reorganization energy of rubrene to elucidate the origin of the large hole mobilities was discussed. The rubrene crystals were also compared to tetracene and pentacene. It was found that the electronic coupling between adjacent molecules was the key parameter in describing the band-like, intrinsic transport properties in ultrapure single crystals. The results indicated that the electronic couplings and bandwidths in rubrene were comparable to those calculated for tetracene and pentacene, in spite of the presence of bulky side-groups. The results confirmed that cofacial π-stack interactions such as those found in rubrene result in efficient electronic couplings.
AB - The use of quantum chemical calculations of the electronic band structure and vibrational reorganization energy of rubrene to elucidate the origin of the large hole mobilities was discussed. The rubrene crystals were also compared to tetracene and pentacene. It was found that the electronic coupling between adjacent molecules was the key parameter in describing the band-like, intrinsic transport properties in ultrapure single crystals. The results indicated that the electronic couplings and bandwidths in rubrene were comparable to those calculated for tetracene and pentacene, in spite of the presence of bulky side-groups. The results confirmed that cofacial π-stack interactions such as those found in rubrene result in efficient electronic couplings.
UR - http://www.scopus.com/inward/record.url?scp=17844362490&partnerID=8YFLogxK
U2 - 10.1002/adma.200401866
DO - 10.1002/adma.200401866
M3 - Article
AN - SCOPUS:17844362490
SN - 0935-9648
VL - 17
SP - 1072
EP - 1076
JO - Advanced materials (Deerfield Beach, Fla.)
JF - Advanced materials (Deerfield Beach, Fla.)
IS - 8
ER -