Materials Design
Synthesis Science
There are many computational predictions for which materials should be made for their interesting properties, but little theoretical guidance on how to make these materials. This research direction experimentally investigates synthesis pathways of stable and metastable materials, with a focus on kinetic control of the synthesis process
Materials Search
Materials search is aimed to grow and measure materials that have never been reported before. The characterization includes determining the chemical composition and crystallographic structure of the new materials. These experiments often follow first principles theoretical calculations of materials stability, performed by our collaborators
Design Principles
Another aspect of our Materials Design work includes explaining the origins of enhanced/suppressed properties in prototypical functional materials, or their variation with composition and temperature. Such experiments are often coupled with atomistic simulations of materials properties performed by theory collaborators. This works allows the distilling of design principles on which the discovery of new materials can be based
Selected Publications
Combinatorial synthesis of magnesium tin nitride semiconductors
Greenaway, A.L., Loutris, A., Heinselman, K.N., Melamed, C.L., Schnepf, R.R., Tellekamp, M.B., Woods-Robinson, R., Sherbondy, R., Bardgett, D.J., Bauers, S.R. and Zakutayev, A., Christensen S. T., Lany. S., Tamboli A. C.
Journal of the American Chemical Society 142 8421 (2020)
A Map of the Inorganic Ternary Metal Nitrides
Sun, W., Bartel, C., Arca, E., Bauers, S., Matthews, B., Orvañanos, B., Chen, B.R., Toney, M.F., Schelhas, L.T., Tumas, W. , Tate, J., Zakutayev A., Lany S., Holder A., Ceder. G
Nature Materials 18 732 (2019)
The 2019 Materials by Design Roadmap
Alberi K., Buongiorno Nardelli M., Zakutayev A. et al
J. Phys. D: Appl. Phys. 52, 013001 (2018)
Negative-pressure polymorphs made by heterostructural alloying.
Siol, S., Holder, A., Steffes, J., Schelhas, L.T., Stone, K.H., Garten, L., Perkins, J.D., Parilla, P.A., Toney, M.F., Huey, B.D. Tumas, W., Lany, S., and Zakutayev, A.
Science advances, 4 eaaq1442 (2018)
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys
A. M. Holder, S. Siol, P.F. Ndione, H. Peng, A. M. Deml, B. E. Matthews, L. T. Schelhas, M. F. Toney, R. G. Gordon, W. Tumas,J. D. Perkins, D. S. Ginley, B. P. Gorman, J.Tate, A. Zakutayev, S. Lany
Science Advances 3, e1700270 (2017)
Design of nitride semiconductors for solar energy conversion
A. Zakutayev
J. Mater. Chem. A 4, 6742 (2016)
Thin film synthesis and properties of copper nitride, a metastable semiconductor
C. M. Caskey, R. Richards, D. S. Ginley and A. Zakutayev
Mater. Horiz., 1, 424 (2014)
A. Zakutayev , X. Zhang , A. Nagaraja , L. Yu , S. Lany , T. O. Mason , D. S. Ginley , and A. Zunger
J. Am. Chem. Soc. 135, 10048 (2013)
Surface origin of high conductivities in undoped In2O3 thin-films
S. Lany, A. Zakutayev, T. O. Mason, J. F. Wager, K. R. Poeppelmeier, J. D. Perkins, J. J. Berry, D. S. Ginley, and A. Zunger
Phys. Rev. Lett. 108, 016802 (2012)
Contacts
Andriy Zakutayev
Adele Tamboli