THEORETICAL AND EXPERIMENTAL DOPING OF MOLECULAR MATERIALS - PARA-DOPING AND NORMAL-DOPING OF ZINC PHTHALOCYANINE

Theoretical orbital calculations using the MSXα method have been made to test the feasibility of doping ZnPc with p agents (TCNQ) or n agents (DipSΦ4). The comparison of lowest unoccupied molecular orbital and highest occupied molecular orbital levels of doping agents and ZnPc affords a good test of this ability. However, a calculation of the Fermi level of the doped material is given. Some experimental results show the validity of the theoretical calculation; indeed the presence of transfer states in the ZnPc band gap is established.