Abstract
Polyfurans and furan-based polymers have recently emerged as a new class of conjugated materials. We undertook the first comprehensive computational study of polyfurans, especially doped polyfurans, and systematically compared their properties with those of the corresponding polythiophenes. Parent polyfuran has higher highest occupied crystal orbit and lowest unoccupied crystal orbit energies (by 0.25 and 0.61 eV, respectively), as well as a higher band gap (by 0.36 eV) and significantly larger twisting energy than that of polythiophenes. Doping of polyfuran and polythiophene was less exothermic than polyselenophene in all cases. For thermodynamic reasons, polyfurans should be easier to dope lightly than polythiophenes, whereas at heavy doping levels polyfurans and polythiophenes should be doped with similar ease.
| Original language | English |
|---|---|
| Pages (from-to) | 712-722 |
| Number of pages | 11 |
| Journal | Israel Journal of Chemistry |
| Volume | 54 |
| Issue number | 5-6 |
| DOIs | |
| Publication status | Published - 2014 |
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Keywords
- conjugation
- density functional calculations
- doping
- polyfurans
- polythiophenes
ASJC Scopus subject areas
- Chemistry(all)
Cite this
Polyfurans : A computational study. / Sharma, Sagar; Zamoshchik, Natalia; Bendikov, Michael.
In: Israel Journal of Chemistry, Vol. 54, No. 5-6, 2014, p. 712-722.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Polyfurans
T2 - A computational study
AU - Sharma, Sagar
AU - Zamoshchik, Natalia
AU - Bendikov, Michael
PY - 2014
Y1 - 2014
N2 - Polyfurans and furan-based polymers have recently emerged as a new class of conjugated materials. We undertook the first comprehensive computational study of polyfurans, especially doped polyfurans, and systematically compared their properties with those of the corresponding polythiophenes. Parent polyfuran has higher highest occupied crystal orbit and lowest unoccupied crystal orbit energies (by 0.25 and 0.61 eV, respectively), as well as a higher band gap (by 0.36 eV) and significantly larger twisting energy than that of polythiophenes. Doping of polyfuran and polythiophene was less exothermic than polyselenophene in all cases. For thermodynamic reasons, polyfurans should be easier to dope lightly than polythiophenes, whereas at heavy doping levels polyfurans and polythiophenes should be doped with similar ease.
AB - Polyfurans and furan-based polymers have recently emerged as a new class of conjugated materials. We undertook the first comprehensive computational study of polyfurans, especially doped polyfurans, and systematically compared their properties with those of the corresponding polythiophenes. Parent polyfuran has higher highest occupied crystal orbit and lowest unoccupied crystal orbit energies (by 0.25 and 0.61 eV, respectively), as well as a higher band gap (by 0.36 eV) and significantly larger twisting energy than that of polythiophenes. Doping of polyfuran and polythiophene was less exothermic than polyselenophene in all cases. For thermodynamic reasons, polyfurans should be easier to dope lightly than polythiophenes, whereas at heavy doping levels polyfurans and polythiophenes should be doped with similar ease.
KW - conjugation
KW - density functional calculations
KW - doping
KW - polyfurans
KW - polythiophenes
UR - http://www.scopus.com/inward/record.url?scp=84903277933&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84903277933&partnerID=8YFLogxK
U2 - 10.1002/ijch.201400008
DO - 10.1002/ijch.201400008
M3 - Article
AN - SCOPUS:84903277933
VL - 54
SP - 712
EP - 722
JO - Israel Journal of Chemistry
JF - Israel Journal of Chemistry
SN - 0021-2148
IS - 5-6
ER -