Band gap design of thiophene polymers based on density functional theory

Hybrid density functional theory calculations are carried out to investigate the band gaps of thiophene derivatives. We carry out density functional theory (DFT) calculations for finite-length oligomers and estimate the band gaps of infinite-length polymers using an extrapolation scheme. The calcula...

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Veröffentlicht in:	Japanese Journal of Applied Physics 2014-07, Vol.53 (7), p.71602-1-071602-7
Hauptverfasser:	Lubis, Patricia, Saito, Mineo
Format:	Artikel
Sprache:	eng
Schlagworte:	Band theory Density functional theory Derivatives Energy gaps (solid state) Extrapolation Mathematical analysis Oligomers Polymers Thiophenes
Online-Zugang:	Volltext
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