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Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronic to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived…
Nitrides feature many interesting properties, such as a wide range of bandgaps suitable for optoelectronic devices including light-emitting diodes (LEDs), and piezoelectric response used in microelectromechanical systems (MEMS). Nitrides…
Ternary nitride materials hold promise for many optical, electronic, and refractory applications yet their preparation via solid-state synthesis remains challenging. Often, high pressures or reactive gasses are used to manipulate the…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
Group II-IV nitrides have recently emerged as a novel class of semiconductors composed of earth-abundant elements. Owing to their tunable bandgaps, comparable to those of III-nitrides, these materials are attractive candidates for replacing…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
Rapid decline in fossil fuel energy necessitates the immediate need for renewable energy resources. Here, we report a previously unexplored class of nitrides AMN$_2$ keeping renewable energy applications in mind. Using a detailed structure…
Experimental synthesis of theoretically predicted materials with controlled elemental coordination environments can lead to realization of useful properties, such as facile ion transport or ferroelectric switching. Among such materials are…
Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong correlations and spin-orbit interaction. Furthermore the…
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…
The extraordinary properties of materials accompanying their phase transitions are exciting from the perspectives of scientific research and new applications. Most recently, Karothu et al.1 described guanidinium nitrate, [C(NH2)3]+[NO3]-,…
The application of semiconductors with optical properties has grown significantly in the development of semiconductor photovoltaics. Here, we explore the electronic and optical properties of ternary transition metal sulfide…
Interest in inorganic ternary nitride materials has grown rapidly over the past few decades, as their diversity of chemistries and structures make them appealing for a variety of applications. Due to synthetic challenges posed by the…
Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride Zn$_2$VN$_3$. Following a combinatorial PVD screening, we isolate the phase and synthesize…
Magnetic semiconductors may soon improve the energy efficiency of computers, but materials exhibiting these dual properties remain underexplored. Here, we report the computational prediction and realization of a new magnetic and…
Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…
Recent high-throughput computational searches have predicted many novel ternary nitride compounds providing new opportunities for materials discovery in under explored phase spaces. Nevertheless, there are hardly any predictions and/or…
In this letter, we propose ternary nickel hydrides MNiH2 (M = Li, Na) as new materials that mimic cuprate physics but have important differences and interesting properties. Ni-H bands are wider than in oxides due to shorter bond lengths and…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…