DFT Study of Polythiophene Energy Band Gap and Substitution Effects
نویسندگان
چکیده
منابع مشابه
Band gap modulation in polythiophene and polypyrrole-based systems
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap modulation through substitutions and bilayer formation. Specifically, S has been substituted by Se and Te in polythiophene, leading to polyseleophene and polyt...
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ژورنال
عنوان ژورنال: Journal of Chemistry
سال: 2015
ISSN: 2090-9063,2090-9071
DOI: 10.1155/2015/296386