Computational chemistry advances on benzodithiophene-based organic photovoltaic materials

FA Angel, MB Camarada, IA Jessop - Critical Reviews in Solid …, 2023 - Taylor & Francis
Over the past years, highly efficient conjugated polymers and small molecules have led to
the development of organic photovoltaics (OPVs) as a promising alternative to conventional …

The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials

YC Wang, Y Ke, Y Zhao - Wiley Interdisciplinary Reviews …, 2019 - Wiley Online Library
A number of non‐Markovian stochastic Schrödinger equations, ranging from the numerically
exact hierarchical form toward a series of perturbative expressions sequentially presented in …

Design and Comparative Performance Analysis of High‐Efficiency Lead‐Based and Lead‐Free Perovskite Solar Cells

K Deepthi Jayan - physica status solidi (a), 2022 - Wiley Online Library
Herein, the design and an analysis of photovoltaic performance of perovskite solar cells
(PSCs) with the Cs containing halide perovskites caesium lead iodide (CsPbI3), caesium tin …

Reassessment of the four-point approach to the electron-transfer Marcus–Hush theory

O López-Estrada, HG Laguna, C Barrueta-Flores… - ACS …, 2018 - ACS Publications
The Marcus–Hush theory has been successfully applied to describe and predict the
activation barriers and hence the electron-transfer (ET) rates in several physicochemical and …

Enhanced luminescence sensing performance and increased intrachain order in blended films of P3HT and cellulose nanocrystals

KM Alam, JC Garcia, MV Kiriakou, N Chaulagain… - …, 2023 - iopscience.iop.org
Blended films comprising poly (butyl acrylate)(PBA)-grafted cellulose nanocrystals (CNCs)
and poly (3-hexylthiophene)(P3HT), exhibited more intense photoluminescence (PL) and …

Femtosecond and attosecond electron-transfer dynamics in PCPDTBT: PCBM bulk heterojunctions

FOL Johansson, M Ivanovic, S Svanstrom… - The Journal of …, 2018 - ACS Publications
Charge separation efficiency is a crucial parameter for photovoltaic devices—polymers
consisting of alternating electron-rich and electron-deficient parts can achieve high such …

Origin of the excited-state absorption spectrum of polythiophene

RB Roseli, PC Tapping, TW Kee - The Journal of Physical …, 2017 - ACS Publications
The excited states of conjugated polymers play a central role in their applications in organic
solar photovoltaics. The delocalized excited states of conjugated polymers are short-lived …

Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties

SA Ayoub, JB Lagowski - Materials & Design, 2018 - Elsevier
Experimental studies suggest that the intermolecular interactions between polymers and
fullerenes are critical to the design of efficient bulk heterojunction organic photovoltaic cells …

Atomistic approach to simulate processes relevant for the efficiencies of organic solar cells as a function of molecular properties. II. Kinetic aspects

C Brückner, F Würthner, K Meerholz… - The Journal of …, 2017 - ACS Publications
The individual steps of the light-to-energy conversion process in the vicinity of the interfaces
of organic solar cells are investigated with kinetic Monte Carlo simulations employing …

Visualization of hot exciton energy relaxation from coherent to diffusive regimes in conjugated polymers: a theoretical analysis

Y Ke, Y Liu, Y Zhao - The journal of physical chemistry letters, 2015 - ACS Publications
The unified coherent-to-diffusive energy relaxation of hot exciton in organic aggregates or
polymers, which still remains largely unclear and is also a great challenge theoretically, is …