3 papers
cond-mat.mtrl-sci2025
Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
Sk Mujaffar Hossain, Namitha Anna Koshi, Seung-Cheol Lee +2
Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode m…
cond-mat.mtrl-sci2025
Multi-site mixing and entropy stabilization of CsPbI with potential application in photovoltaics
Namitha Anna Koshi, Krishnamohan Thekkepat, Doh-Kwon Lee +2
Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important…
cond-mat.mtrl-sci2024
Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors
Satadeep Bhattacharjee, Namitha Anna Koshi, Seung-Cheol Lee
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) funct…