Details of Grant 

EPSRC Reference:	GR/R56716/01
Title:	First principles calculations of the electronic and optical properties of PPV
Principal Investigator:	Clark, Professor SJ
Other Investigators:	Abram, Professor R Brand, Dr S
Researcher Co-Investigators:
Project Partners:
Department:	Physics
Organisation:	Durham, University of
Scheme:	Standard Research (Pre-FEC)
Starts:	01 July 2002	Ends:	30 June 2005	Value (£):	135,640
EPSRC Research Topic Classifications:	Condensed Matter Physics
EPSRC Industrial Sector Classifications:	Electronics
Related Grants:
Panel History:
Summary on Grant Application Form
The aim of the project is to provide a better theoretical understanding of the microscopic processes that determine the optical and electrical properties of polymer films used in optoelectronic devices, and so Identify ways to enhance desirable material properties The research will concentrate on first principles studies of material PPV and MEH-PPV, which are attractive candidates for study because their basic properties have been the subject of extensive experimental investigation, and also because their use in polymer light emitting diodes is well established. The basis of our electronic structure calculations will be the Castep total energy package, based on a plane wave representation of the wavefunctions within density functional theory. Although plane wave methods are normally associated with the study of periodic systems, the principal applicant has recently shown how the method is effective in calculating the properties of isolated molecules. That approach will be adopted here to study the ground state properties of isolated and Interacting molecules and, by the use of appropriate constraints on the electronic configuration, to investigate the changes in molecular structure and the electron-hole correlation effects that accompanies electronic excitation using non-kcal exchange-correlation functionals within the density functional formalism. An important feature of the work will be the study of the effects of chain disorder and interchain interactions, which have a substantial effect on the electronic and optical properties of real films.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Impacts
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk Summary Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:
Further Information:
Organisation Website: