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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Bandgap predictive design model for Zero-Dimensional Inorganic Halide A2BX6 perovskite by Machine Learning

Khaliq, Samiya 07 1900 (has links)
Bandgap determines the suitability of materials for device applications such as \cite{lyu2021predictive} light-emitting diodes (LED), solar cells, and photo-detectors. The accuracy of the bandgap predicted using standard LDA or GGA functional is underestimated by density functional theory (DFT) when compared to experimental values. However, DFT combined with Machine Learning (ML) allows computational screening of materials with better accuracy. The training data for the models is obtained from density functional theory calculations which consist of A, B, and X-site elemental properties. The feature importance procedure screens the relative important features among all input features considered in the study. CatBoost(CB) regression model, \cite{Catboost} is an open-source library for gradient boosting. It gives high-perfromance on decision tress as it is based on gradient boosting algorithm and is suitable for small data sets as reduces overfitting, is implemented that can accurately predict the bandgap of $A_2BX_6$ perovskite. Eleven ML techniques were implemented, and their predictions of energy bandgap were compared, such as gradient boosted, random forest, support vector, AdaBoost, linear, K-nearest neighbor, kernel ridge, and decision tree. As per the study, the best performance is achieved by CatBoost regression model.

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