MatGPT: A vane of materials informatics from past, present, to future
Combining materials science, artificial intelligence (AI), physical chemistry, and other
disciplines, materials informatics is continuously accelerating the vigorous development of …
disciplines, materials informatics is continuously accelerating the vigorous development of …
Lead-free double perovskites: a review of the structural, optoelectronic, mechanical, and thermoelectric properties derived from first-principles calculations, and …
Metal halide perovskite materials have shown significant advancements in their application
as light absorbers in perovskite solar cells, with power conversion efficiencies reaching …
as light absorbers in perovskite solar cells, with power conversion efficiencies reaching …
Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics
In this work, we report a simple, efficient, and scalable machine-learning (ML) approach for
mapping non-self-consistent Kohn–Sham Hamiltonians constructed with one kind of density …
mapping non-self-consistent Kohn–Sham Hamiltonians constructed with one kind of density …
Machine learning-aided discovery of bismuth-based transition metal oxide double perovskites for solar cell applications
Due to their importance in semiconductor device designing, especially in photovoltaic solar
cells and light emitting diodes, methods that can promptly and reliably forecast material's …
cells and light emitting diodes, methods that can promptly and reliably forecast material's …
Methods and applications of machine learning in computational design of optoelectronic semiconductors
X Yang, K Zhou, X He, L Zhang - Science China Materials, 2024 - Springer
The development of high-throughput computation and materials databases has laid the
foundation for the emergence of data-driven machine learning methods in recent years …
foundation for the emergence of data-driven machine learning methods in recent years …
Optoelectronic and transport properties of Na2CuInY6 (Y = cl, br, I) lead-free double perovskites for infrared imaging and remote sensing
GM Mustafa, M Amin, H Ahmad, S Saba… - Optical and Quantum …, 2024 - Springer
The suitability of halide-based double perovskites for implementation in infrared detectors
and thermoelectric devices arises from their inherent environmental stability, non-toxic …
and thermoelectric devices arises from their inherent environmental stability, non-toxic …
[HTML][HTML] Interpretable machine learning boosting the discovery of targeted organometallic compounds with optimal bandgap
T Park, JH Song, J Jeong, S Kang, J Kim, J Won… - Materials Today …, 2024 - Elsevier
Organometallic compounds (OMCs) have attracted tremendous attention in various fields,
such as photovoltaic cell and high-k dielectric application, due to their beneficial properties …
such as photovoltaic cell and high-k dielectric application, due to their beneficial properties …
Pressure effect on the structural, electronic, mechanical, optical and thermal properties of Ga2TiX6 (X= Cl, Br): A DFT simulation
The pressure effect on the physical properties of Ga 2 TiX 6 (X= Cl, Br) has been carried out
through density function theory (DFT) accomplished via CASTEP guidelines. At ambient …
through density function theory (DFT) accomplished via CASTEP guidelines. At ambient …
Predicting band gaps of ABN 3 perovskites: an account from machine learning and first-principle DFT studies
S Ghosh, J Chowdhury - RSC advances, 2024 - pubs.rsc.org
The present paper is primarily focused on predicting the band gaps of nitride perovskites
from machine learning (ML) models. The ML models have been framed from the feature …
from machine learning (ML) models. The ML models have been framed from the feature …
[HTML][HTML] Insights into the band gap anomalies of certain bismuth-based chalcogenides through ab initio calculations of structural and electronic properties
Unlike other conventional metal chalcogenides, where the Perdew-Burke-Ernzerhof (PBE)
functional tends to underestimate band gaps, Bi chalcogenides, particularly Bi selenides …
functional tends to underestimate band gaps, Bi chalcogenides, particularly Bi selenides …