journal article·2017-11-14

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

Seunghun Lee, Haihang Wang, Priya Gopal, Jongmoon Shin, H. M. Iftekhar Jaim, Xiaohang Zhang, Se-Young Jeong, Demet Usanmaz, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli, Ichiro Takeuchi

Chemistry of Materials· Volume 29· Issue 21
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Abstract

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 BaSnO 3 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 BaSnO 3 with Pb and Bi. Starting from the band gap of ∼3.4 eV for pure BaSnO 3, 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.
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Research context

OpenAlex topics: Electronic and Structural Properties of Oxides · Machine Learning in Materials Science · Ferroelectric and Negative Capacitance Devices

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Center for Nanophysics and Advanced Materials, Department of Physics, University of Maryland, College Park, Maryland 20742, United States

Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742, United States

Department of Physics, University of North Texas, Denton, Texas 76203, United States

Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, United States

Center for Materials Genomics, Duke University, Durham, North Carolina 27708, United States

Department of Cogno-Mechatronics Engineering, Department of Optics and Mechatronics Engineering, Pusan National University, Busan 46241, Republic of Korea

Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States

Funding

Air Force Office of Scientific Research · Office of Naval Research

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