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Title: Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory

Abstract

The structure, energetics, electronic, and optical properties of the organic molecule, diindenoperylene (DIP), are investigated by first-principles density-functional and time-dependent density-functional theory. The photoabsorption cross section, computed on the optimized geometry within the linear response theory, gives results in good agreement with experimental data, with minor differences ascribed to vibrational levels and to solvent effects. Ab initio dynamical simulations of the molecular triplet excited state show that DIP is stable against distortions, at least on the picosecond time scale. The theoretical approach, involving a combination of first-principles techniques, is shown to be able to describe in detail the response properties of low-dimensional organic semiconductor systems, currently important in nanotechnological applications.

Authors:
;  [1]
  1. High Pressure Physics Division, Physics Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)
Publication Date:
OSTI Identifier:
20857867
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 74; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevA.74.042505; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 36 MATERIALS SCIENCE; COMPUTERIZED SIMULATION; CROSS SECTIONS; DENSITY FUNCTIONAL METHOD; GEOMETRY; MOLECULES; OPTICAL PROPERTIES; ORGANIC COMPOUNDS; ORGANIC SEMICONDUCTORS; PHOTON-MOLECULE COLLISIONS; SOLVENTS; TIME DEPENDENCE; TRIPLETS; VIBRATIONAL STATES

Citation Formats

Ramaniah, Lavanya M, Boero, Mauro, and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577. Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory. United States: N. p., 2006. Web. doi:10.1103/PHYSREVA.74.042505.
Ramaniah, Lavanya M, Boero, Mauro, & Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577. Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory. United States. https://doi.org/10.1103/PHYSREVA.74.042505
Ramaniah, Lavanya M, Boero, Mauro, and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577. 2006. "Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory". United States. https://doi.org/10.1103/PHYSREVA.74.042505.
@article{osti_20857867,
title = {Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory},
author = {Ramaniah, Lavanya M and Boero, Mauro and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577},
abstractNote = {The structure, energetics, electronic, and optical properties of the organic molecule, diindenoperylene (DIP), are investigated by first-principles density-functional and time-dependent density-functional theory. The photoabsorption cross section, computed on the optimized geometry within the linear response theory, gives results in good agreement with experimental data, with minor differences ascribed to vibrational levels and to solvent effects. Ab initio dynamical simulations of the molecular triplet excited state show that DIP is stable against distortions, at least on the picosecond time scale. The theoretical approach, involving a combination of first-principles techniques, is shown to be able to describe in detail the response properties of low-dimensional organic semiconductor systems, currently important in nanotechnological applications.},
doi = {10.1103/PHYSREVA.74.042505},
url = {https://www.osti.gov/biblio/20857867}, journal = {Physical Review. A},
issn = {1050-2947},
number = 4,
volume = 74,
place = {United States},
year = {Sun Oct 15 00:00:00 EDT 2006},
month = {Sun Oct 15 00:00:00 EDT 2006}
}