Predicting band gaps of ABN<sub>3</sub> perovskites: an account from machine learning and first-principle DFT studies
Swarup Ghosh, Joydeep Chowdhury
Abstract
@HSE06 level of theories. The present study will be helpful in exploring the ML models in predicting the band gaps of nitride perovskites which in turn may bear potential applications in photovoltaic cells and optical luminescent devices.
Topics & Concepts
Band gapDensity functional theoryMaterials scienceComputer scienceCondensed matter physicsComputational chemistryChemistryPhysicsOptoelectronicsPerovskite Materials and Applications2D Materials and ApplicationsMachine Learning in Materials Science