Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

Melamed, Celeste L.; Miller, Moira K.; Cordell, Jacob; Pucurimay, Linda; Livingood, Alyssa; Schnepf, Rekha R.; Pan, Jie; Heinselman, Karen N.; Vila, Fernando D.; Mis, Allison; Nordlund, Dennis; Levy-Wendt, Ben; Lany, Stephan; Toberer, Eric S.; Christensen, Steven T.; Tamboli, Adele C.

doi:10.1021/acs.chemmater.1c03938

Title: Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

Journal Article · 28 April 2022 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.1c03938 · OSTI ID:1872070

Melamed, Celeste L.; Miller, Moira K.;

; Pucurimay, Linda; Livingood, Alyssa; Schnepf, Rekha R.; Pan, Jie; Heinselman, Karen N.; Vila, Fernando D.; Mis, Allison; Nordlund, Dennis; Levy-Wendt, Ben;

; Toberer, Eric S.; Christensen, Steven T.;

Local site ordering offers a new paradigm for property control in functional materials. However, systems that exhibit a propensity for local order and global disorder are often challenging to characterize, and demonstrations of ordering-induced property tuning are few and far between. Here, we demonstrate that short-range ordering tunes the optical absorption edge in the long-range disordered alloy system (ZnSnN2)1-x(ZnO)2x at x = 0.25. We use combinatorial cosputtering to synthesize a set of thin-film samples spanning this alloy space. X-ray diffraction demonstrates lattice contraction as a function of alloy composition, confirming that a mixed-anion and -cation alloy has been synthesized. Using N and O K-edge X-ray absorption near-edge structure in conjunction with simulations of cation-disordered supercell structures, we find that samples exhibit octet-rule-breaking motifs around both anions. Upon annealing at an alloy composition of x = 0.25, X-ray absorption analysis suggests that local motif structure shifts toward octet-rule-conserving while long-range disorder is maintained. Spectroscopic ellipsometry reveals that local ordering increases the absorption edge energy at constant composition. Additionally, alloy-induced optical absorption edge tuning is demonstrated. This work paves the way toward property tuning with short-range ordering in (ZnSnN2)1-x(ZnO)2x and beyond.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

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

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1872070

Alternate ID(s):: OSTI ID: 1876092

Report Number(s):: NREL/JA-5K00-80624; MainId:66355; UUID:1d0f1015-f47d-4155-b21d-6b7838a0e07f; MainAdminID:64608

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 9 Vol. 34; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Short-Range Order Tunes Optical Properties in Long-Range Disordered ZnSnN2-ZnO Alloy

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