Organic photovoltaics (OPVs) are fast emerging as an attractive alternative to resolve the
future energy crisis by maximum harness of solar energy. The optically active layer of OPVs …

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes
(PLEDs) were calculated using density functional theory (DFT) and time-dependent DFT. We …

Conjugated polymers represent a promising class of organic semiconductors with potential
applications in a variety of molecular devices. Poly (3-alkylthiophene) s, in particular, are …

Polythiophene (PTh) and its derivatives are polymer‐based materials with a π‐conjugation
framework. PTh is a useful photoelectric material and can be used in organic semiconductor …

The content of this paper focuses/shed light on the effects of X (X= S in P1 and X= O in P2) in
C11H7NSX and R (R= H in P3, R= OCH3 in P4, and R= Cl in P5) in C18H9ON2S2-R on …

There is a lot of interest from the scientific and technological point of view in the use of furan-
based polymer molecules as electroconducting polymers despite some difficulties in their …

In this paper we have performed a theoretical investigation via Semiempirical and Density
Functional Theory (DFT) calculations in order to evaluate structural, energetic, and …

Structural, optical and electronic properties of the two novel donor-acceptor-donor type
conjugated polymers based on 4, 7-di (selenophen-2-yl) benzo [c][1, 2, 5] selenadiazole …

Aristolactam AII (1) and aristolochic acid I (2) were employed as examples in choosing the
most suitable theoretical methodology for computing carbon chemical shifts (Calc δ C) and …

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes
(PLEDs) were calculated using density functional theory (DFT) and time-dependent DFT. We …