The Properties Of Soliton In Pernigraniline-base Polymer Under Pressure

Abstract:An n-type soliton of the pernigraniline-base polymer under pressure was investigated in an extended Ginder-Epstein model, in which parameter V2.0was varied to stand for different pressure. The results showed that:while increasing pressure up to5.69GPa, excitation energy for a soliton reduced from7.34to0.01eV, meanwhile the gap and the lattice distortion disappearing. Soliton concentration according to the excitation energy increased up to54orders of magnitude. The band changed from style of a semiconductor to that of a metal. The results agree with the experimental observations that electrical conductivity is increasing with applied pressure until a saturated value.Then we made molecular dynamical simulations for soliton mobility. The results showed that pressure increased from zero to5.24GPa, mobility first unchanged, then it increased from4.70×10-5cm2/(V. s) to a maximum value56.06×10-5cm2/(V.s) and then saturated, being-12times as that under0pressure. The saturation pressure of mobility was similar to that for the soliton concentration. The results were consistent with experimental observe for conductivity of the polymer under pressure. Our theory supports soliton-conduction mechanism for the polymer.