DataVXThe Journal of Physical Chemistry CPaper
journal article·2017-11-09

Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

Nicolas Dardenne, Roberto Cardia, Jing Li, Giuliano Malloci, Giancarlo Cappellini, Xavier Blase, Jean-Christophe Charlier, Gian-Marco Rignanese

The Journal of Physical Chemistry C· Volume 121· Issue 44
Publisher page
Source abstract

Abstract

Using many-body perturbation theory, the optical properties of modified compact and angular dibenzochrysenes are investigated. First, for a series of already existing molecules in that family, the computed absorption spectra are benchmarked against experimental data in order to evaluate the strengths and the limitations of the method. Then, the computed absorption spectra are presented for newly designed dibenzochrysenes. One of the main results is that the addition of thiophenyl groups at specific positions produces an enhancement of the absorption in the visible region. The information provided in this study can be used as a guide to synthesize optimized materials for solar cells.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Organic Electronics and Photovoltaics · Synthesis and Properties of Aromatic Compounds · Molecular Junctions and Nanostructures

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

Università degli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, I-09042 Monserrato, Cagliari, Italy

Istituto Officina dei Materiali (CNR - IOM), UOS di Cagliari, Cittadella Universitaria, I-09042 Monserrato, Cagliari, Italy

CNRS and Grenoble-Alpes University, Institut Néel, F-38042 Grenoble, France

Funding

Fonds De La Recherche Scientifique - FNRS · Regione Autonoma della Sardegna · Independent Development European Association A.I.S.B.L. · Fondazione di Sardegna

References (46)

Show source-provided references
1. 10.1038/ncomms108810.1038/ncomms1088 ↗
2. 10.1002/pi.321310.1002/pi.3213 ↗
3. 10.1038/nphoton.2013.17610.1038/nphoton.2013.176 ↗
4. 10.1021/acs.jpcc.5b0155710.1021/acs.jpcc.5b01557 ↗
5. 10.1021/acsami.5b0011310.1021/acsami.5b00113 ↗
6. 10.1039/C6RA15359C10.1039/C6RA15359C ↗
7. 10.1021/cr050966z10.1021/cr050966z ↗
8. 10.1021/cg201020w10.1021/cg201020w ↗
9. 10.1021/acs.jpca.5b0079810.1021/acs.jpca.5b00798 ↗
10. 10.1021/cm102189g10.1021/cm102189g ↗
11. 10.1021/cm902833710.1021/cm9028337 ↗
12. 10.1039/C2JM14998B10.1039/C2JM14998B ↗
13. 10.1002/cphc.20060026610.1002/cphc.200600266 ↗
14. 10.1021/jp807062910.1021/jp8070629 ↗
15. 10.1021/jp809110f10.1021/jp809110f ↗
16. 10.1021/jp301718j10.1021/jp301718j ↗
17. 10.1002/chem.20130330810.1002/chem.201303308 ↗
18. 10.1039/c3tc31030b10.1039/c3tc31030b ↗
19. 10.1039/C5RA21917E10.1039/C5RA21917E ↗
20. 10.1016/j.dyepig.2016.03.01810.1016/j.dyepig.2016.03.018 ↗
21. 10.1039/C7TC02528A10.1039/C7TC02528A ↗
22. 10.1021/jp502022t10.1021/jp502022t ↗
23. 10.1103/RevModPhys.74.60110.1103/RevModPhys.74.601 ↗
24. 10.1103/PhysRev.140.A113310.1103/PhysRev.140.A1133 ↗
25. 10.1103/PhysRev.136.B86410.1103/PhysRev.136.B864 ↗
26. 10.1016/j.cpc.2010.04.01810.1016/j.cpc.2010.04.018 ↗
27. 10.1063/1.46491310.1063/1.464913 ↗
28. 10.1103/PhysRevB.37.78510.1103/PhysRevB.37.785 ↗
29. 10.1002/jcc.105810.1002/jcc.1058 ↗
30. 10.1002/jcc.2049510.1002/jcc.20495 ↗
31. 10.1103/PhysRevB.83.11510310.1103/PhysRevB.83.115103 ↗
32. 10.1063/1.365535210.1063/1.3655352 ↗
33. 10.1021/acs.jctc.5b0030410.1021/acs.jctc.5b00304 ↗
34. 10.1063/1.237099310.1063/1.2370993 ↗
35. 10.1021/ct800575z10.1021/ct800575z ↗
36. 10.1103/PhysRevLett.109.16780110.1103/PhysRevLett.109.167801 ↗
37. 10.1021/ct401101u10.1021/ct401101u ↗
38. 10.1021/jp810292n10.1021/jp810292n ↗
39. 10.1103/RevModPhys.61.68910.1103/RevModPhys.61.689 ↗
40. 10.1021/jp052337z10.1021/jp052337z ↗
41. Reichardt, C.Solvents and Solvent Effects in Organic Chemistry;Wiley-VCH Verlag GmbH & Co. KGaA:Weinheim, Germany, 2002; pp329–388.
42. 10.1103/PhysRevB.93.23513210.1103/PhysRevB.93.235132 ↗
43. 10.1021/acs.jpclett.6b0130210.1021/acs.jpclett.6b01302 ↗
44. 10.1063/1.494677810.1063/1.4946778 ↗
45. 10.1063/1.498312610.1063/1.4983126 ↗
46. 10.1063/1.174729310.1063/1.1747293 ↗