Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces

Dholabhai, Pratik P.; Martinez, Enrique; Uberuaga, Blas P.

doi:10.1002/adts.201800095

Title: Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces

Journal Article · 24 September 2018 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.201800095 · OSTI ID:1483545

^[1]; Martinez, Enrique ^[2]; Uberuaga, Blas P. ^[2]

Rochester Inst. of Technology, NY (United States). School of Physics and Astronomy
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Abstract Complex oxide heterostructures and thin films have emerged as promising candidates for diverse applications. Lattice mismatch between the two oxides lead to the formation of misfit dislocations, which influence vital material features. Trivalent dopant segregation to misfit dislocations at semi‐coherent oxide heterointerfaces, while not well understood, is anticipated to impact interface‐governed properties. Here, atomistic simulations elucidating the influence of misfit dislocations on dopant segregation at SrTiO ₃ /MgO heterointerfaces are reported. SrO‐ and TiO ₂ ‐terminated interfaces that have differing misfit dislocation structure were considered for trivalent dopants segregation. At SrO‐terminated interface, dopants tend to segregate toward but not precisely to the heterointerface, whereas at TiO ₂ ‐terminated interface, dopants exhibit a thermodynamic preference to accumulate at the heterointerface. Most favorable segregation sites at SrO‐terminated interface are located within the coherent terrace, whereas those at TiO ₂ ‐terminated interface are at misfit dislocation intersections. Atomic layer chemistry and the resulting misfit dislocation structure at the heterointerface, along with concomitant strain at the heterointerface due to mismatched dopants, play a critical role in influencing the observed trends for dopant segregation. Overall, the present results offer a fundamental atomic scale perspective of dopant behavior at semi‐coherent complex oxide heterointerfaces and the interplay between dopant chemistry, interface chemistry, and misfit dislocation structure.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Rochester Inst. of Technology, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program; Rochester Inst. of Technology (United States)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1483545

Alternate ID(s):: OSTI ID: 1472209

Report Number(s):: LA-UR-18-28638

Journal Information:: Advanced Theory and Simulations, Vol. 2, Issue 1; ISSN 2513-0390

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
atomistic simulations
complex oxide heterostructures
dopant segregation
misfit dislocations
strain at heterointerfaces