In recent years, the integration of mechanistic process models with advanced machine
learning techniques has led to the development of hybrid models, which have shown …

Mathematical models of energy systems have been mostly represented by either linear or
nonlinear ordinary differential equations. This is consistent with lumped-parameter dynamic …

To achieve maximum efficiency in organic photovoltaics (OPV), functional layers with
uniform and exactly predefined thickness are required. An in-depth understanding of the …

Abstract The Density of States (DOS) is an ingredient of critical importance for the accurate
physical understanding of the optoelectronic properties of organic semiconductors. The …

We present a new approach to simulate the transport of charges across organic/organic
layer interfaces in organic semiconductor devices. This approach combines the drift …

A comprehensive coupled thermo‐chemo‐mechanical modeling framework is proposed in
this work to study the reaction‐diffusion phenomena taking place inside photovoltaics (PV) …

Optoelectrical, electronic, and thermodynamic properties of {6} cycloparaphenylene ({6}
CPP) and its derivative, N, N-dimethyl-diaza {6} cycloparaphenylene (DMDA {6} CPP), are …

Buffer layers play crucial role in increasing the power conversion efficiencies (η) in organic
solar cells (OSCs) and hence it is important to understand the underlying microscopic …

Numerical approaches can provide useful information about the microscopic processes
underlying photocurrent generation in organic solar cells (OSCs). Among them, the Kinetic …

We present a coarse-grained quantum chemical model of organic photovoltaic materials,
which is based on the classic idea that the main physical processes involve the electrons …