Abstract
Using first-principles methods, we investigate the electronic properties of the [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1−x solid solution derived from barium titanate as a potential candidate to be used in photovoltaic devices. Focusing on the bandgap and its origin, we study the effect of different possible Mo and Mg contents, arrangements, and phases of [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1−x. We find that [Ba(Mo1/2,Mg1/2)O3]0.25-[BaTiO3]0.75 is a viable candidate for use in transparent photovoltaics due to its energy bandgap of 2.6 eV in the rhombohedral phase. In all cases, [Ba(Mo1/2,Mg1/2)O3]x-[BaTiO3]1−x materials exhibit spontaneous polarization that allows the exploitation of the bulk photovoltaic effect and in principle may allow high power conversion efficiency exceeding the Shockley-Queisser limit for these materials.
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