Ab initio study for structure, electric properties and light emission of linear-trans-quinacridone

College

College of Science

Department/Unit

Physics

Document Type

Conference Proceeding

Source Title

European Physical Journal D

Volume

38

Issue

1

First Page

199

Last Page

201

Publication Date

4-1-2006

Abstract

The structure, electric properties and emission rate of linear-trans-quinacridone are investigated within the density functional theory (DFT) calculations. We find the structure of the molecule to be planar with an energy gap of 3.06 eV. The emission lifetime from the lowest unoccupied molecular orbital (LUMO) to the highest occupied molecular orbital (HOMO) of this material is found to be 24 ns, which is in good agreement with experimental results.

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Digitial Object Identifier (DOI)

10.1140/epjd/e2006-00040-4

Disciplines

Physics

Keywords

Organic compounds; Organic compounds—Electric properties; Density functionals

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