Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

Ding, Hong; Dwaraknath, Shyam S.; Garten, Lauren; Ndione, Paul; Ginley, David; Persson, Kristin A.

doi:10.1021/acsami.6b01630

Title: Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection

Journal Article · Wed May 04 00:00:00 EDT 2016 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.6b01630· OSTI ID:1379356

Ding, Hong ^[1]; Dwaraknath, Shyam S. ^[1]; Garten, Lauren ^[2]; Ndione, Paul ^[2]; Ginley, David ^[2]; Persson, Kristin A. ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies
National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Chemistry Science and Technology
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

With the ultimate goal of finding new polymorphs through targeted synthesis conditions and techniques, we outline a computational framework to select optimal substrates for epitaxial growth using first principle calculations of formation energies, elastic strain energy, and topological information. To demonstrate the approach, we study the stabilization of metastable VO ₂ compounds which provides a rich chemical and structural polymorph space. Here, we find that common polymorph statistics, lattice matching, and energy above hull considerations recommends homostructural growth on TiO ₂ substrates, where the VO ₂ brookite phase would be preferentially grown on the a-c TiO ₂ brookite plane while the columbite and anatase structures favor the a-b plane on the respective TiO ₂ phases. Overall, we find that a model which incorporates a geometric unit cell area matching between the substrate and the target film as well as the resulting strain energy density of the film provide qualitative agreement with experimental observations for the heterostructural growth of known VO ₂ polymorphs: rutile, A and B phases. The minimal interfacial geometry matching and estimated strain energy criteria provide several suggestions for substrates and substrate-film orientations for the heterostructural growth of the hitherto hypothetical anatase, brookite, and columbite polymorphs. Our criteria serve as a preliminary guidance for the experimental efforts stabilizing new materials and/or polymorphs through epitaxy. The current screening algorithm is being integrated within the Materials Project online framework and data and hence publicly available.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC36-089028308

OSTI ID:: 1379356

Journal Information:: ACS Applied Materials and Interfaces, Vol. 8, Issue 20; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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