3 papers
cond-mat.mtrl-sci2026
Genome-Guided Interpretable Screening of Phase-Stable, Lead-Free Double Perovskite Absorbers for All-Inorganic Semiconductors, Sensors, and Photovoltaics with DFT-Validated Design Rules
Nafis Ahtasu, Sohanur Rahman Sohan, Md. Mostaq Ahmed Himel +6
The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screen…
cond-mat.mtrl-sci2026
Backward Mapping from Device Targets to Chemical Genomes for Interpretable Discovery of Phase-Stable Lead-Free Double Perovskites with DFT-Validated Design Rules
Nafis Ahtasum, Sohanur Rahman Sohan, Md. Mostaq Ahmed Himel +3
Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stabilit…
cond-mat.mtrl-sci2025
Hydrogen permeability prediction in palladium alloys and virtual screening of B2-phase stabilized Pd(100-x-y)CuxMy ternary alloys using machine learning
Eric Kolor, Edoardo Magnone, Muhammad Harussani Moklis +4
We present a forward prediction material screening framework designed to discover Pd-Cu alloys with improved B2 phase stability, thereby unlocking simultaneous generation and…