Theoretical studies on organic semiconductors

Morris, H

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.

Citation

Morris, H. Theoretical studies on organic semiconductors. (Thesis). University of Salford

• Thesis Type: Thesis
• Deposit Date: Feb 1, 2019
• Publicly Available Date: Feb 1, 2019
• Award Date: Jan 1, 1970