Journal ArticleDOI
Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: the treatment of electrostatic interactions.
Reads0
Chats0
TLDR
The results under short-circuit and flat-band conditions show that use of cutoff-based potentials tends to underestimate real device performance, in terms of internal quantum efficiency and current density.Abstract:
The kinetic Monte Carlo (KMC) method provides a versatile tool to investigate the mechanisms underlying photocurrent generation in nanostructured organic solar cells. Currently available algorithms can already support the development of more cost-efficient photovoltaic devices, but so far no attempt has been made to test the validity of some fundamental model assumptions and their impact on the simulation result. A meaningful example is given by the treatment of the electrostatic interactions. In most KMC models, electrostatic interactions are approximated by means of cutoff based potentials, irrespective of the long-range nature of the Coulomb interaction. In this paper, the reliability of such approximation is tested against the exact Ewald sum. The results under short-circuit and flat-band conditions show that use of cutoff-based potentials tends to underestimate real device performance, in terms of internal quantum efficiency and current density. Together with this important finding, we formalize other methodological aspects which have been scarcely discussed in the literature.read more
Citations
More filters
Journal ArticleDOI
How High Local Charge Carrier Mobility and an Energy Cascade in a Three‐Phase Bulk Heterojunction Enable >90% Quantum Efficiency
TL;DR: In this paper, kinetic Monte Carlo simulations are used to understand efficient charge generation in terms of experimentally measured high local charge-carrier mobilities and energy cascades due to molecular mixing.
Journal ArticleDOI
Toward Design of Novel Materials for Organic Electronics.
TL;DR: The development of simulation methods is addressed, with a particular emphasis on predictive multiscale protocols, to complement experimental research in the identification of novel materials and illustrate the potential of these methods with a few prominent recent applications.
Impurity Conduction at Low Concentrations.
TL;DR: In this article, the conductivity of an n-type semiconductor has been calculated in the region of low-temperature $T$ and low impurity concentration ${n}_{D}$.
Journal ArticleDOI
Developing understanding of organic photovoltaic devices: kinetic Monte Carlo models of geminate and non-geminate recombination, charge transport and charge extraction
TL;DR: In this article, the physics, implementation and findings of Kinetic Monte Carlo (KMC) models applied to organic photovoltaic devices (OPVs) are discussed, and it is shown that KMC models can relate morphology and energy levels on the nano-scale to geminate and non-geminate recombination, charge transport, charge injection and charge extraction measured in macro-scale OPVs.
Journal ArticleDOI
Simulating charge transport in organic semiconductors and devices: a review
TL;DR: An overview of common charge transport and device models; namely drift-diffusion, master equation, mesoscale kinetic Monte Carlo and quantum chemical Monte Carlo, and a discussion of the relative merits of each are presented.
References
More filters
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Book
Electrodynamics of continuous media
TL;DR: In this article, the propagation of electromagnetic waves and X-ray diffraction of X rays in crystals are discussed. But they do not consider the effects of superconductivity on superconducting conductors.
Journal ArticleDOI
Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen
TL;DR: In el marco del Proyecto subvencionado by the Fundación Antorchas (FAN) as discussed by the authors, el material was digitalizado, e.g., en la Biblioteca del Departamento de Fisica de la Facultad de Ciencias Exactas de la Universidad Nacional de La Plata.
Book
Understanding Molecular Simulation: From Algorithms to Applications
Daan Frenkel,Berend Smit +1 more
TL;DR: In this paper, the physics behind molecular simulation for materials science is explained, and the implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text.
Journal ArticleDOI
Conjugated polymer-based organic solar cells
TL;DR: This review gives a general introduction to the materials, production techniques, working principles, critical parameters, and stability of the organic solar cells, and discusses the alternative approaches such as polymer/polymer solar cells and organic/inorganic hybrid solar cells.