3 years ago

Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites

Systematic Band Gap Tuning of BaSnO3 via Chemical Substitutions: The Role of Clustering in Mixed-Valence Perovskites
Demet Usanmaz, Seunghun Lee, Ichiro Takeuchi, Priya Gopal, Haihang Wang, Jongmoon Shin, Marco Buongiorno Nardelli, Marco Fornari, Stefano Curtarolo, H. M. Iftekhar Jaim, Se-Young Jeong, Xiaohang Zhang
By combining high-throughput experiments and first-principles calculations based on the DFT-ACBN0 approach, we have investigated the energy band gap of Sr-, Pb-, and Bi-substituted BaSnO3 over wide concentration ranges. We show that the band gap energy can be tuned from 3 to 4 eV by chemical substitution. Our work indicates the importance of considering the mixed-valence nature and clustering effects upon substitution of BaSnO3 with Pb and Bi. Starting from the band gap of ∼3.4 eV for pure BaSnO3, we find that Pb substitution changes the gap in a nonmonotonic fashion, reducing it by as much as 0.3 eV. Bi substitution provides a monotonic reduction but introduces electronic states into the energy gap due to Bi clustering. Our findings provide new insight into the ubiquitous phenomena of chemical substitutions in perovskite semiconductors with mixed-valence cations that underpin their physical properties.

Publisher URL: http://dx.doi.org/10.1021/acs.chemmater.7b03381

DOI: 10.1021/acs.chemmater.7b03381

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