Theoretical studies on organic semiconductors

Morris, H 1970, Theoretical studies on organic semiconductors , PhD thesis, University of Salford.

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Abstract

The thesis is concerned with the calculation o f carrier m obilities in organic molecular crystals. Five models which have been proposed to account for the transport of charge carriers in such crystals are discussed and evaluated in the light of the most recent improvements in the estimates of transfer integrals; and from these fiv e, two have been chosen for further consideration. Numerical calculations have therefore been made for several aromatic hydrocarbons and heterocycles under conditions in which the electron - la ttice interactions are both strong and weak, and for which the crystal wave function may be represented respectively by localized molecular wave functions, and by Bloch sums of molecular wave functions within the crystal. The use of molecular orbitals based on single Slater - type atomic orbitals in the calculations of energy band structures has been assessed; and a procedure, based on a simple configuration - interaction treatment, has been developed for the consideration of the effects of band - band interactions in those crystals wherein the molecular energy levels, which give rise to the energy bands in the solid , are degenerate. A study has also been made of the effects on the calculated m obilities in anthracene of the temperature dependence of the transfer integrals.

Item Type: Thesis (PhD)
Schools: Schools > School of Computing, Science and Engineering
Depositing User: USIR Admin
Date Deposited: 01 Feb 2019 13:16
Last Modified: 19 Oct 2021 10:53
URI: http://usir.salford.ac.uk/id/eprint/49930

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