Organic solar cells are a rapidly expanding subfield of photovoltaics. The publication
presents simulation results for organic cells with a focus on optimizing cells and maximizing …

All-organic-based photovoltaic solar cells have attracted considerable attention because of
their low-cost processing and short energy payback time. In such systems the primary …

We introduce a first-principles model of the 12-mer poly-3-hexyltiophene (P3HT) polymer
system in the realistic description of an organic photovoltaic blend environment. We …

In this study, we conducted a comprehensive investigation of newly synthesized fullerene
derivatives developed for potential application in perovskite solar cells (PSCs). We explored …

Ten novel fullerene-derivatives (FDs) of C60 and C70 had been designed as acceptor for
polymer solar cell (PSC) by employing the quantitative structure-property relationship …

In this work, a detailed comparison of optical and electronic properties in bulk and interfaces
of well-known organic semiconductor systems in presence of an external electric field is …

To provide fossil fuel alternatives, novel approaches are necessary. Photovoltaic
technologies have emerged as a compelling solution for sustainable electricity generation …

We present a theoretical study on the role of van der Waals (vdW) interactions on the
structure and, as a consequence, the photoinduced charge separation (CS) of a series of …

Random Forest (RF) and Gradient Boosting Regression Trees (GBRT) regression models
along with three cheminformatics data sets (RDkit, Mordred, Morgan) have been used to …

In this work, we investigated an organic semiconductor based on zinc 8-hydroxyquinoline
(ZnQ2) and tetracyanoquinodimethane (TCNQ), which can be used as a photoactive layer in …