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A narrow bandgap and high optical absorption are significantly important for the development of ferroelectric photovoltaic (FE‐PV). Nine lateral interface structures, which consist of Sn‐doped BaO (BSO) and BaTiO3 (BTO), are constructed in this work. The bandgap of BSO/BTO decreases to 1.20 eV from 2.46 eV of BTO based on first principles calculations. The electronic structures show that the Sn doping plays a very important role for the bandgap decrease of BaO/BTO. The optical adsorption coefficient of BSO/BTO remarkably increases compared with that of BTO.
Surface and Interface Analysis – Wiley
Published: Sep 1, 2022
Keywords: BaTiO 3; doping; first‐principles; lateral interface; optical absorption
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