Eur. Phys. J. D 38, 199-201 (2006)
https://doi.org/10.1140/epjd/e2006-00040-4

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

¹ Department of Applied Physics, Osaka University, Suita, Osaka, 565-0871, Japan
² Department of Engineering Physics, Institut Teknologi Bandung, Bandung, 40132, Indonesia
³ Department of Physics, Osaka University, Toyonaka, Osaka, 565-0043, Japan
⁴ Physics Department, De La Salle University, Taft Ave., 1004 Manila, Philippines
⁵ Center for the Promotion of Research on Nanoscience and Nanotechnology, Osaka University, Toyonaka, Osaka, 565-8531, Japan

Corresponding author: ^a rifki@dyn.ap.eng.osaka-u.ac.jp

Received: 9 September 2005
Revised: 7 January 2006
Published online: 21 February 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.