Abstract
By employing a diabatic model and a first-principle direct method, we have investigated the carrier transport properties of dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc). The intermolecular electronic couplings for a wide variety of nearest-neighbor charge transfer pathways have been obtained by directly evaluating the dimer Fock matrix with unperturbed monomer's molecular orbits at the DFT/pw91pw91/6-31g* (Lanl2dz) level. The solvent reorganization energies have been calculated in different polar and non-polar solvents. The computed reorganization energies, transfer integrals, and mobilities showed that TiCl2Pc and SnPc are hole transfer materials which is verified by experiment. The reorganization energy is solvent independent. The hole mobility of SnPc may boost by minimizing the polarization. (C) 2009 Elsevier B. V. All rights reserved.