DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend

• 作者: Ali H. Al-Mowali Aqeel M. Ali
• 来源期刊: 化学工程与科学期刊(英文)
• 学科: 化学
• 关键词: POLY Furfuryle ALCOHOL RHODAMINE B DFT Electron EXCITATIONS
• 年，卷（期）: 2014,（2）
• 页码范围: 161-166
• 页数: 6页
• 分类号: O6

摘要

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.