Abstract:The unique host-guest structure of the type-II silicon (Si) clathrate offers tunable electronic structures by doping guest atoms or molecules to the Si28 cages. Here we investigate the possibility of inducing intermediate bands (IBs) by Cu and Ag atoms employing first-principles calculations based on the density functional theory. Our analyses reveal that one or two isolated Cu/Ag atoms around the cage center are required to obtain IBs useful for photovoltaics; however, further clustering is likely to occur, w… Show more
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