A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning

A Mannodi-Kanakkithodi - Computational Materials Science, 2024 - Elsevier
With massive influx of new funding and emergence of modern facilities and centers, the area
of semiconductor manufacturing and processing has attained national and global …

Understanding Defect-Mediated Ion Migration in Semiconductors using Atomistic Simulations and Machine Learning

MH Rahman, M Biswas… - ACS Materials …, 2024 - ACS Publications
Ion migration in semiconductor devices is facilitated by the presence of point defects and
has a major influence on electronic and optical properties. It is important to understand and …

[HTML][HTML] Accelerating defect predictions in semiconductors using graph neural networks

MH Rahman, P Gollapalli, P Manganaris… - APL Machine …, 2024 - pubs.aip.org
First-principles computations reliably predict the energetics of point defects in
semiconductors but are constrained by the expense of using large supercells and advanced …

Indium-free silver thiogallate nanoflake-clusters grown on carbon nitride edges for hydrogen peroxide photosynthesis with enhanced activity and stability

X Wang, J Yang, X Liu, H Zhong, Z Zhang, Q Luo… - Journal of Colloid and …, 2025 - Elsevier
Abstract Hydrogen peroxide (H 2 O 2) is a promising solar fuel and its photocatalytic
production has been regarded as a green and sustainable alternative to the conventional …

[HTML][HTML] ZnIn2Se4 nanoparticles photocatalyst for efficient solar fuel production

Y Ai, Y Li, T Li, R Hou, Q Wang, A Habib, G Shao… - Iscience, 2024 - cell.com
Selecting a suitable photocatalyst to establish the Z-scheme heterojunction which is
accompanied by effective photogenerated hole and electron separation, is one of the …

Investigation of the effect of temperature and applied electric field on the aluminum-water reaction by ReaxFF molecular dynamics

P Wu, Y Sun, J Luo, A Meng, Y Chen, N Wei… - Applied Surface Science, 2024 - Elsevier
Hydrogen energy is gaining attention as a non-polluting source. Aluminum's reaction with
water for propulsion and hydrogen production is widely used, but its nanoscale …

Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn 2 X 4 (X= S, Se, and Te) van der Waals heterostructures

Z Liang, YZ Liu, ZT Gong, JY Li, YS Yao, ZK Tang… - Dalton …, 2024 - pubs.rsc.org
The need for low-carbon solar electricity production has become increasingly urgent for
energy security and climate change mitigation. However, the bandgap and carrier …

Ni Vacancy and the Se/S Ratio Regulate the p‐Band Center of Hollow NiSxSe2‐x/Phase Junction CdS to Achieve High Efficiency and Broad‐Spectrum …

N Li, Y Qiu, L Li, J Zhang, Y Gao, L Ge - Small, 2025 - Wiley Online Library
Rational design of defect engineering and interfacial built‐in electric fields of photocatalysts
is imperative for renewable energy conversion. Herein, a multi‐strategy involving the …

Facet-dependent and defect-enhanced vanadate adsorption on Mg (OH) 2 surface: A combined study of DFT calculations and batch experiments

L Zhou, X **, H Li, H Song, Q Mei, Y Yang, S Chen… - Surfaces and …, 2023 - Elsevier
Vanadium contamination has gained increasing attention around the world and it is urgent
to develop feasible approach to tackle this growing pollution (eg, vanadate). Herein, density …

High-throughput screening of single atom co-catalysts in ZnIn 2 S 4 for photocatalysis

MH Rahman, Y Sun, A Mannodi-Kanakkithodi - Materials Advances, 2024 - pubs.rsc.org
In recent years, ZnIn2S4 (ZIS) has garnered attention as a promising photocatalyst due to its
attractive properties. However, its performance is hindered by its restricted range of visible …