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…
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…
Designing Pr-based Advanced Photoluminescent Materials using Machine Learning and Density Functional Theory
Upendra Kumar, Hyeon Woo Kim, Sobhit Singh +2
This work presents a machine learning approach to predict novel perovskite oxide materials in the Pr-Al-O and Pr-Sc-O compound families with the potential for photoluminescence app…