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The 2019 materials by design roadmap
Alberi, Kirstin,Nardelli, Marco Buongiorno,Zakutayev, Andriy,Mitas, Lubos,Curtarolo, Stefano,Jain, Anubhav,Fornari, Marco,Marzari, Nicola,Takeuchi, Ichiro,Green, Martin L,Kanatzidis, Mercouri,Toney, M IOP 2019 Journal of Physics. D, Applied Physics Vol.52 No.1
<P>Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design.</P>
Lee, Seunghun,Wang, Haihang,Gopal, Priya,Shin, Jongmoon,Jaim, H. M. Iftekhar,Zhang, Xiaohang,Jeong, Se-Young,Usanmaz, Demet,Curtarolo, Stefano,Fornari, Marco,Buongiorno Nardelli, Marco,Takeuchi, Ichir American Chemical Society 2017 Chemistry of materials Vol.29 No.21
<P>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<SUB>3</SUB> 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<SUB>3</SUB> with Pb and Bi. Starting from the band gap of ∼3.4 eV for pure BaSnO<SUB>3</SUB>, 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.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/cmatex/2017/cmatex.2017.29.issue-21/acs.chemmater.7b03381/production/images/medium/cm-2017-03381d_0005.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/cm7b03381'>ACS Electronic Supporting Info</A></P>