Predicting band gaps of ABN 3 perovskites: an account from machine learning and first-principle DFT studies.

The present paper is primarily focused on predicting the band gaps of nitride perovskites from machine learning (ML) models. The ML models have been framed from the feature descriptors and band gap values of 1563 inorganic nitride perovskites having formation energies <-0.026 eV and band gaps ranging from ∼1.0 to 3.1 eV. Four supervised ML models such as multi-layer perceptron (MLP), gradient boosted decision tree (GBDT), support vector regression (SVR) and random forest regression (RFR) have been considered to predict the band gaps of the said systems. The accuracy of each model has been tested from mean absolute error, root-mean-square error and determination coefficient R 2 values. The bivariate plots between the predicted and input band gaps of the compounds for both the training and test datasets have also been estimated. Additionally, two ABN 3 -type nitride perovskites CeBN 3 (B = Mo, W) have been selected and their electronic band structures and optoelectronic properties have been studied from density functional theory (DFT) calculations. The band gap values of the said compounds have been estimated from DFT calculations at PBE, HSE06, G 0 W 0 @PBE, G 0 W 0 @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.