Abstract
With the long-range electronic correlation Hamiltonian model, self-trapped exciton state in conjugated polymer under an electric field is investigated. It is found that the exciton binding energy is reduced by the long-range electronic correlation (LREC) effect compared to that without correlation situation, which means that the LREC effect is advantage for the exciton to dissociate into two quasi-particles: electron-polaron and hole-polaron. It is found that the LREC energy of the self-trapped exciton state has a bigger change when the applied field is over 4×105V/cm at which the self-trapped exciton has been dissociated into two charged-opposite polarons, that is, the LREC energy of the self-trapped exciton state is lower than that of two separated polarons state. It is also found that Hartree–Fock electron–electron (e–e) interaction reduces linear polarizability χ(1) and third-order nonlinear polarizability χ(3) of the exciton state, and the long-range electronic correlation effect furthers reducing χ(1) and χ(3).
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