4 papers
Oxygen stoichiometry directs rutile-anatase phase selection through kinetic control of nucleation
Han Uk Lee, Hyeon Woo Kim, Ji Min Kim +3
Synthesis of a target polymorph remains more empirical than predictive because crystallization often selects the most accessible nucleation pathway rather than the thermodynamicall…
Precursor-Dependent Energetics as a Predictive Principle for Polymorph Selection in Thin Films
Hyeon Woo Kim, Han Uk Lee, Rohan Mishra +1
Vapor deposition allows for the synthesis of metastable polymorphs with unique properties, yet polymorph selection remains largely empirical due to the lack of predictive guideline…
Towards Fully-Automated Materials Discovery via Large-Scale Synthesis Dataset and Expert-Level LLM-as-a-Judge
Heegyu Kim, Taeyang Jeon, Seungtaek Choi +12
Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error m…
Machine Learning-Enhanced Design of Lead-Free Halide Perovskite Materials Using Density Functional Theory
Upendra Kumar, Hyeon Woo Kim, Gyanendra Kumar Maurya +5
The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This st…