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Creators/Authors contains: "Perera, Indika"

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  1. Abstract Semiconductor device technology has greatly developed in complexity since discovering the bipolar transistor. In this work, we developed a computational pipeline to discover stable semiconductors by combining generative adversarial networks (GAN), classifiers, and high-throughput first-principles calculations. We used CubicGAN, a GAN-based algorithm for generating cubic materials and developed a classifier to screen the semiconductors and studied their stability using first principles. We found 12 stable AA$${}^{\prime}$$ MH6semiconductors in the F-43m space group including BaNaRhH6, BaSrZnH6, BaCsAlH6, SrTlIrH6, KNaNiH6, NaYRuH6, CsKSiH6, CaScMnH6, YZnMnH6, NaZrMnH6, AgZrMnH6, and ScZnMnH6. Previous research reported that five AA$${}^{\prime}$$ IrH6 semiconductors with the same space group were synthesized. Our research shows that AA$${}^{\prime}$$ MnH6and NaYRuH6semiconductors have considerably different properties compared to the rest of the AA$${}^{\prime}$$ MH6semiconductors. Based on the accurate hybrid functional calculations, AA$${}^{\prime}$$ MH6semiconductors are found to be wide-bandgap semiconductors. Moreover, BaSrZnH6and KNaNiH6are direct-bandgap semiconductors, whereas others exhibit indirect bandgaps. 
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