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Transparent electrodes (TEs) made of metallic nanowires, such as Ag, Au, Cu, and Ni, have attracted rising attention for several reasons: 1) they can act as a substitute for tin oxide-based TEs such as indium-tin oxide (ITO) and…
In the past two decades, artificial structures known as metamaterials have been found to exhibit extraordinary material properties that enable the unprecedented manipulation of electromagnetic waves, elastic waves, molecules, and particles.…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would remain under various realistic conditions, we…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Near-Infrared (NIR) light emitting metal halides are emerging as a new generation of optical materials owing to their appealing features, which include low-cost synthesis, solution processability and adjustable optical properties. NIR…
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…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
Intermetallic clathrates are candidate materials for thermoelectric applications above room temperature. Here we explore whether their intrinsically low lattice thermal conductivities can be further reduced by nanostructuring and whether…
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
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…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
Transition metal dichalcogenides (TMDs) attract significant attention due to their exceptional optical, excitonic, mechanical, and electronic properties. Nanostructured multilayer TMDs were recently shown to be highly promising for…
Optical metasurfaces are conventionally viewed as organized flat arrays of photonic or plasmonic nanoresonators, also called metaatoms. These metasurfaces are typically highly ordered and fabricated with precision using expensive tools.…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
We summarize progress in the development and application of metamaterial structures utilizing superconducting elements. After a brief review of the salient features of superconductivity, the advantages of superconducting metamaterials over…
The electronic properties of two-dimensional materials and their heterostructures can be dramatically altered by varying the relative angle between the layers. This makes it theoretically possible to realize a new class of twistable…
With many fantastic properties, memristive devices have been proposed as top candidate for next-generation memory and neuromorphic computing chips. Significant research progresses have been made in improving performance of individual…