2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response

Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J (2012)
Physical Review B 85(16).

Journal Article | Published | English

No fulltext has been uploaded

Author
; ; ; ; ;
Abstract
Calculations based on (occupation constrained) density functional theory using local as well as hybrid functionals to describe the electron-electron exchange and correlation are combined with many-body perturbation theory in order to determine and rationalize the electronic and optical excitation properties of 2-aminopyrimidine-silver(I) based organic semiconductors and their parent molecules. Large quasiparticle shifts and exciton binding energies of about 4 eV are found in the aminopyrimidine molecules. Both the quasiparticle blueshift and the excitonic redshift are reduced upon crystal formation. They cancel each other partially and thus allow for a meaningful description of the molecular and crystal optical response within the independent-particle approximation. We find a surprisingly strong influence of local-field effects as well as resonant-nonresonant coupling terms in the electron-hole Hamiltonian on the optical properties. The calculations reproduce well measured data and allow for identifying chemical trends with respect to the organic building blocks of the crystals.
Publishing Year
ISSN
eISSN
PUB-ID

Cite this

Riefer A, Rauls E, Schmidt WG, Eberhard J, Stoll I, Mattay J. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B. 2012;85(16).
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., & Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16).
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, I., and Mattay, J. (2012). 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B 85.
Riefer, A., et al., 2012. 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B, 85(16).
A. Riefer, et al., “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response”, Physical Review B, vol. 85, 2012.
Riefer, A., Rauls, E., Schmidt, W.G., Eberhard, J., Stoll, I., Mattay, J.: 2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response. Physical Review B. 85, (2012).
Riefer, A., Rauls, E., Schmidt, W. G., Eberhard, J., Stoll, Ion, and Mattay, Jochen. “2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response”. Physical Review B 85.16 (2012).
This data publication is cited in the following publications:
This publication cites the following data publications:

Export

0 Marked Publications

Open Data PUB

Web of Science

View record in Web of Science®

Search this title in

Google Scholar