Synthesis and Characterization of the Ternary Nitride Semiconductor Zn2VN3: Theoretical Prediction, Combinatorial Screening, and Epitaxial Stabilization

Computationally guided high-throughput synthesis is used to explore the Zn–V–N phase space, resulting in the synthesis of a novel ternary nitride Zn2VN3. Following a combinatorial PVD screening, we isolate the phase and synthesize polycrystalline Zn2VN3 thin films with wurtzite structure on conventional borosilicate glass substrates. In addition, we demonstrate that cation-disordered, but phase-pure (002)-textured, Zn2VN3 thin films can be grown using epitaxial stabilization on α-Al2O3 (0001) substrates at remarkably low growth temperatures well below 200 °C. The structural properties and phase composition of the Zn2VN3 films are studied in detail using XRD and (S)­TEM techniques. The composition as well as chemical state of the constituent elements are studied using RBS/ERDA and XPS/HAXPES methods. These analyses reveal a stoichiometric material with no oxygen contamination, besides a thin surface oxide. We find that Zn2VN3 is a weakly doped p-type semiconductor demonstrating broad-band room-temperature photoluminescence spanning the range between 2 and 3 eV. In addition, the electronic properties can be tuned over a wide range via isostructural alloying on the cation site, making this a promising material for optoelectronic applications.