THEORETICAL-STUDY OF THE ELECTRONIC PROPE RTY OF PHTHALOCYANINE AND METAL-PHTHALOCYANINE

Double-layer fragment was chosen as crystal cell model. By means of qu antum chemistry EHMO method with crystal orbital, the conductive behav ior of phthalocyanine (Pc) and metal-phthalocyanine (MPc, M=Ni, Fe) ha ve been researched, The effect of iodine doping has been discussed, Th e results show that iodine doping causes an obvious change in the crys tal structure, the interaction between the two layers of doping state becomes greater, and the energy gap decreases and the conductivity of several crystals increases rapidly. For the eigenstate, the change of central metal does not affect the energy gap, but for the doping state , the effect is great, The orders of energy gap are E-g(H2PcI) <E-g (N iPcI)<E-g(FePcI), which coincides with the experiment results, From th e energy band structure, Pc and NiPc are pi-conductor, but the conduct ive band of FePc is relative to central metal(d(x)(2)) obviously.