Enhancing effect of Sn doping for the optical absorption of BaO/BaTiO3 interphase by first principles calculations |
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| Authors: | Lijing Wei Feng Li Shaoyuan Pang Lizhi Chu Li Guan Jianxin Guo |
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| Institution: | 1. School of Information Engineering and Computer, Hebei Finance University, Baoding, China;2. Key Laboratory of High-precision Computation and Application of Quantum Field Theory of Hebei Province, College of Physics Science and Technology, Hebei University, Baoding, China |
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| Abstract: | 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. |
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| Keywords: | BaTiO3 doping first-principles lateral interface optical absorption |
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