TITLE:
DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend
AUTHORS:
Aqeel M. Ali, Ali H. Al-Mowali
KEYWORDS:
Poly Furfuryle Alcohol, Rhodamine B, DFT, Electron Excitations
JOURNAL NAME:
Advances in Chemical Engineering and Science,
Vol.4 No.2,
April
14,
2014
ABSTRACT: A
theoretical study of poly furfuryle alcohol (PFA), rhodamine B (Rh B) dye and
their blends (PFA-Rh B) is carried out by using the density functional theory
(DFT). Electronic states and opto-electronic properties are investigated. The
electronic states indicate that the oligomers of FA are insulators and Rh B is
a wide band gap semiconductor. Their blends have a narrow band gap of about
0.75 eV. The optoelectronic properties are studied using TDDFT, which indicates
that the chain length of poly furfuryl alcohol is an effective parameter to
control both energies and intensities of absorption in which longer chain
causes absorption with high intensity within long wavelength. A single broad
baned of electron excitations is more like 8-oligomer-RhB case, which centers
at wavelengths about 599 nm and 625 nm. This band of absorption covers the
whole visible region of spectrum.