Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction

Chen, Bor-Rong; Lany, Stephan; Kelly, Leah L.; Arca, Elisabetta; Iguchi, Yuki; Perkins, John D.; Yanagi, Hiroshi; Toney, Michael F.; Schelhas, Laura T.; Zakutayev, Andriy

doi:10.1016/j.xcrp.2022.100980

Title: Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction

Journal Article · Mon Aug 01 00:00:00 EDT 2022 · Cell Reports Physical Science

DOI:https://doi.org/10.1016/j.xcrp.2022.100980· OSTI ID:1882741

; Lany, Stephan; Kelly, Leah L.; Arca, Elisabetta; Iguchi, Yuki; Perkins, John D.; Yanagi, Hiroshi; Toney, Michael F.; Schelhas, Laura T.; Zakutayev, Andriy

Nitride materials have promising properties for optoelectronics, but synthesis is challenging because of their metastable character. Therefore, even some simple binary nitrides have not been reported, and their properties remain unknown. Here, we report a metastable Sb-N phase. Unconstrained first-principle crystal-structure predictions suggest that a semiconducting layered SbN phase could be synthesized under activated nitrogen conditions. Experimentally, we approach the synthesis by rapid thermal annealing of an amorphous thin-film precursor. In situ X-ray diffraction monitoring reveals a transient phase appearing at 500°C and lasting for 17 s. With molecular dynamics simulations, we conclude that the phase observed is related to the predicted ground-state structure but that it contains stacking variations. This research highlights the synergy between computational materials discovery and in situ structural characterization during synthesis and processing, enabling the identification and synthesizability of new materials at the frontier of thermodynamically metastable regions.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-76SF00515; AC36-08GO28308

OSTI ID:: 1882741

Alternate ID(s):: OSTI ID: 1885975

Report Number(s):: NREL/JA-5K00-80852; S2666386422002661; 100980; PII: S2666386422002661

Journal Information:: Cell Reports Physical Science, Journal Name: Cell Reports Physical Science Vol. 3 Journal Issue: 8; ISSN 2666-3864

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Antimony nitride discovered by theoretical structure prediction, rapid thermal annealing, and in situ X-ray diffraction

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