DOI: 10.1039/d6cp01924b ISSN: 1463-9076
Electronic, structural, optical and thermoelectric properties of potassium chalcohalide antiperovskites from first-principles calculations and machine learning
R. J. Gadha, R. D. EithirajDFT computations, along with ML, suggest that K 3 ClS, K 3 ClSe and K 3 ClTe possess tunable electronic, optical and thermoelectric properties. The ML approach reveals that formation energy is the predominant descriptor influencing the prediction of band gaps.