In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo（thiophene-phenylene） （4TP） is carried out. The results are discussed in comparison with the properties of co...In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo（thiophene-phenylene） （4TP） is carried out. The results are discussed in comparison with the properties of corresponding oligothiophene （8T） and oligophenylene （8P）. As the opto-electronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials.展开更多
A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelec...A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelectronic and physico-chemical properties.In addition to solubility in the polar solvents and the modification in geometric parameters,the substitution of fluorine destabilizes the HOMO and LUMO levels,decreases the band gap energy and raises conjugation length.These properties suggest the substituted fluorine compound as a good candidate for optoelectronic applications.展开更多
文摘In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo（thiophene-phenylene） （4TP） is carried out. The results are discussed in comparison with the properties of corresponding oligothiophene （8T） and oligophenylene （8P）. As the opto-electronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials.
文摘A quantum-chemical investigation on the structural and optoelectronic properties of two materials based on carbazole is carried out.The purpose is to display the effect of grafting the fluorine atoms on their optoelectronic and physico-chemical properties.In addition to solubility in the polar solvents and the modification in geometric parameters,the substitution of fluorine destabilizes the HOMO and LUMO levels,decreases the band gap energy and raises conjugation length.These properties suggest the substituted fluorine compound as a good candidate for optoelectronic applications.
