Open AccessGROUND STATE AND POLARON AND BIPOLARON EXCITATIONS IN POLY (P-PHENYLENE)
Author(s) -
Shijie Xie,
Mei Liang-Mo,
Xin Sun
Publication year - 1989
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.38.1506
Subject(s) - bipolaron , polaron , hamiltonian (control theory) , condensed matter physics , ground state , physics , poly(p phenylene) , tight binding , materials science , electronic structure , electron , atomic physics , quantum mechanics , polymer , nuclear magnetic resonance , mathematical optimization , mathematics
We have proposed a simple Hamiltonian for poly(p-phenylene) in the framework of SSH tight binding model. The calculations presented to the ground state, polaron and bipolaron show that the formation of doubly charged bipolaron is energetically more favorable than the-formation of two polarons with single, charge. Because the period of the chain is 4a, the CB and VB band will split in two, and when there is a polaron (or bipolaron) in the chain, shallow energe levels will emerge near each band edge besides the polaron (or bipolaron) energe levels, all the corresponding electronic states are localized.