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DOE OSTI2020

Materials Data on Mg2NbN3 by Materials Project

Mg2NbN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent NbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.15 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Nb–N bond distances ranging from 1.92–2.03 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Nb5+ atom to form corner-sharing NMg3Nb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Nb5+ atoms to form corner-sharing NMg2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2NbN3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthesis of Zn2NbN3 ternary nitride semiconductor with wurtzite-derived crystal structure

Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronics to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived from the parent binary compounds by cation mutation (elemental substitution) have recently attracted attention, but such ternary nitride materials are mostly limited to II-IV-N2 compositions. This paper demonstrates synthesis and characterization of zinc niobium nitride (Zn2NbN3) – a previously unreported II2-V-N3 ternary nitride semiconductor. The Zn2NbN3 thin films are synthesized using a one-step adsorption-controlled growth, and a two-step deposition/annealing method that suppresses the loss of Zn and N. Measurements indicate that this sputtered Zn2NbN3 crystalizes in cation-disordered wurtzite-derived structure, in contrast to chemically related rocksalt-derived Mg2NbN3 compound, also synthesized here for comparison using the two-step method. The estimated wurtzite lattice parameter ratio of Zn2NbN3 is 1.55, and the optical absorption onset is at 2.1 eV. Both of these values are lower compared to published Zn2NbN3 computational values of c/a = 1.62 and Eg = 3.5 - 3.6 eV. Additional theoretical calculations indicate that this difference is due to cation disorder in experimental samples, suggesting a way to tune the structural parameters and the resulting properties of heterovalent ternary nitride materials. Overall, this work expands the wurtzite family of nitride semiconductors to include Zn2NbN3, and suggests that related II2-V-N3 and other ternary nitrides should be possible to synthesize.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗