Premium
Prediction of the Absolute Charge Mobility of Molecular Semiconductors: the Case of Rubrene
Author(s) -
Troisi A.
Publication year - 2007
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.200700550
Subject(s) - rubrene , intramolecular force , intermolecular force , materials science , molecular dynamics , charge (physics) , organic semiconductor , coupling (piping) , chemical physics , diffusion , semiconductor , thermal , absolute zero , computational chemistry , molecule , thermodynamics , optoelectronics , physics , quantum mechanics , chemistry , metallurgy
The absolute value of the hole mobility , computed for the case of rubrene without adjustable parameters (see figure), is in excellent agreement with experiments. The diffusion of the hole is limited by thermal fluctuations of the intermolecular coupling. The system parameters are computed using a combination of classical molecular‐dynamics simulations and quantum chemical methods. The effect of intramolecular reorganization energy is included in the model.