2015
DOI: 10.1016/j.synthmet.2015.09.020
|View full text |Cite
|
Sign up to set email alerts
|

How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1

Citation Types

0
5
0

Year Published

2016
2016
2018
2018

Publication Types

Select...
4

Relationship

3
1

Authors

Journals

citations
Cited by 4 publications
(5 citation statements)
references
References 48 publications
0
5
0
Order By: Relevance
“…Therefore, an extensive methodological study has been carried out to calculate the HOMO and LUMO energies, as well as the optical and fundamental band gaps precisely. Following Seferos et al, 37 five different computational models have been used at the B3LYP/6-311G*, oB97XD/6-311G* and PBE0/6-311G* levels of theory (see Table S1 for the results of oB97XD/6-311G* and PBE0/6-311G*, ESI †). However, B3LYP has shown better agreement with the experimental data compared to PBE0 60 and long-range corrected oB97XD, 61 and thus only B3LYP results have been presented in this article.…”
Section: Pccp Papermentioning
confidence: 99%
See 1 more Smart Citation
“…Therefore, an extensive methodological study has been carried out to calculate the HOMO and LUMO energies, as well as the optical and fundamental band gaps precisely. Following Seferos et al, 37 five different computational models have been used at the B3LYP/6-311G*, oB97XD/6-311G* and PBE0/6-311G* levels of theory (see Table S1 for the results of oB97XD/6-311G* and PBE0/6-311G*, ESI †). However, B3LYP has shown better agreement with the experimental data compared to PBE0 60 and long-range corrected oB97XD, 61 and thus only B3LYP results have been presented in this article.…”
Section: Pccp Papermentioning
confidence: 99%
“…Electron-coupling calculations without a known crystal structure to understand intermolecular charge transfer properties have their limitations. 36 Even though there are reasonable methodologies to calculate local and non-local intermolecular electron(hole)phonon coupling, such as transfer integral 37 or MOO/ZINDO 38,39 calculations, the latter can be utilized once a super-cell is constructed from the experimental XRD measurements. Also, one should note that, even those methodologies have a significant error margin due to the fact that they are based on single chargecarriers.…”
Section: Introductionmentioning
confidence: 99%
“…Large-scale quantum mechanical calculations, offering an accurate prediction of the ground and excited state properties of complex materials, as well as an atomic scale and even electronic resolution of the complex (photo)-chemical pathways responsible for the material functions, would represent an extremely powerful and low-cost tool in the in silico design of new candidate molecules. Since many smart materials are able to perform light-induced functions, a good tune and control of their excited state evolution is required. From a molecular modeling point of view this in turn necessitates to tackle electronic excited state properties.…”
Section: Introductionmentioning
confidence: 99%
“…Consequently, charge transfer integrals for electrons are larger than for holes and electron exceeds hole mobility, 216 while aromatic cyano-vinyl end-capped thiophenes are hole conductors. 217 Hence, the quinoid nature of the small molecules (Table 4) is crucial for avoiding the detrimental localization effects otherwise observed with cyano groups. The tendency of CN-groups to localize electrons explains experimental observations on IFDMT (compound 4p in Table 4) which shows an excellent mobility of 0.16 cm 2 V À1 s À1 , but much lower values as the repeat unit in polymers.…”
mentioning
confidence: 99%