Lead-based halide perovskite materials are being developed as efficient light-absorbing
materials for use in perovskite solar cells (PSCs). PSCs have shown remarkable progress in …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

With a high power-conversion efficiency (PCE) of over 23%, perovskite solar cell (PSC)
technology holds a viable trajectory for commercialization. Despite its attractive features, the …

The methylammonium lead halide solar cell has attracted a great deal of attention due to its
lightweight, low cost, and simple fabrication and processing. Despite these advantages …

The influence of grain boundaries (GBs) on charge carrier lifetimes in methylammonium
lead triiodide perovskite (MAPbI3) remains unclear. Some experiments suggest that GBs …

Extensive studies have demonstrated that all-inorganic lead-free halide perovskite solar
cells as promising photoelectric devices are receiving great attention. In this paper, we have …

Perovskite solar cells (PSCs) are considered highly efficient and hold great potential for next‐
generation photovoltaic devices due to their excellent properties. However, there are some …

We have implemented a Python-based software package within the Libra software for
performing nonadiabatic molecular dynamics (NA-MD) within the neglect of back reaction …

The structural, mechanical, thermal, electronic and optical properties of inorganic Pb-free
double perovskites C s 2 T i X 6 (X= C l, B r, I) compounds are investigated. Using the first …

Nonradiative charge recombination comprises a main pathway for energy losses that
impedes the performance of all-inorganic perovskite solar cells. Grain boundaries (GBs) …