Structural, electronic, and optical properties of the diindenoperylene molecule from first-principles density-functional theory
- High Pressure Physics Division, Physics Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)
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.
- OSTI ID:
- 20857867
- Journal Information:
- Physical Review. A, Vol. 74, Issue 4; Other Information: DOI: 10.1103/PhysRevA.74.042505; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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