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DOE OSTI2020

Materials Data on Zn2SbN3 by Materials Project

Zn2SbN3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one Sb5+ atom to form corner-sharing NZn3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sb5+ atoms to form corner-sharing NZn2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Exploring the phase space of Zn 2 SbN 3 , a novel semiconducting nitride

The novel semiconductor Zn 2 SbN 3 is one of a growing list of ternary nitrides with promise for optoelectronic and energy applications. Previous work by Arca et al. [Materials Horizons, 2019, 6, 1669–1974] first reported synthesis of this material, but did not explore the effects of growth conditions on material formation. In this work, we present a semi-automated study of the relationship between growth conditions and crystallinity via high-throughput RF sputtering and a custom X-ray diffraction analysis routine. Zn 2 SbN 3 is found to crystallize in a wide range of growth conditions, and the formation of several contaminant phases is examined. Electron microscopy of these secondary phases, caused both by off-stoichiometry and by growth conditions, provides insight into the growth mechanisms of Zn 2 SbN 3 . Furthermore, computational work relates this material to other Zn-based ternary nitrides and offers an explanation for the difficulty of growing cation-ordered material despite the wide range of growth conditions explored.

36 MATERIALS SCIENCE↗