Halide perovskites have gained relevance in the field of solar cells due to their remarkable
electro-optical properties, which enable efficient conversion of solar energy into electricity …

Graph-based message-passing neural networks (MPNNs) have been proposed to facilitate
computational research on materials at the atomic scale, which represent the chemical …

The widespread utilization of perovskite-based photovoltaics requires probing both the
structural and optical properties under extreme operating conditions to gain a holistic …

The bismuth monolayer has recently been experimentally identified as a novel platform for
the investigation of two-dimensional single-element ferroelectric system. Here, we model the …

Due to their excellent abilities, machine learning potential models have shown significant
promise in accurately constructing potential energy surfaces for various materials. As a data …

The aluminum matrix composites (AMCs) reinforced with silicon carbide have attracted
significant interest in several high-tech industries. In this work, we provide an insightful …

Abstract This research employed Density Functional Theory (DFT) calculations, utilizing both
GGA-PBEsol and HSE06 approximations, to comprehensively investigate the impact of …

Lead-free halide double perovskites have shown a bright future for develo** light-
harvesting materials in photovoltaic devices. Herein, using first-principles calculations, we …