Abstract
dc:description.abstractThe thesis is concerned with the calculation o f carrierm obilities in organic molecular crystals.Five models which have been proposed to account for thetransport of charge carriers in such crystals are discussed andevaluated in the light of the most recent improvements in theestimates of transfer integrals; and from these fiv e, two havebeen chosen for further consideration.Numerical calculations have therefore been made for severalaromatic hydrocarbons and heterocycles under conditions in which theelectron - la ttice interactions are both strong and weak, and forwhich the crystal wave function may be represented respectively bylocalized molecular wave functions, and by Bloch sums of molecularwave functions within the crystal.The use of molecular orbitals based on single Slater - typeatomic orbitals in the calculations of energy band structures hasbeen assessed; and a procedure, based on a simple configuration -interaction treatment, has been developed for the consideration ofthe effects of band - band interactions in those crystals whereinthe molecular energy levels, which give rise to the energy bandsin the solid , are degenerate.A study has also been made of the effects on the calculatedm obilities in anthracene of the temperature dependence of thetransfer integrals.
Degree
thesis:*- Level dc:type.qualificationlevel
- Doctoral (Level 8)
- Year dc:date.issued
- 1970
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Morris, H
Rights
- Language dc:language
- en
Identifiers
dc:identifier.*- Identifier
- oai:salford-repository.worktribe.com:1374244
- OAI identifier oai:identifier
- oai:salford-repository.worktribe.com:1374244