Titanium Nitride as a Plasmonic Material from Near-Ultraviolet to Very-Long-Wavelength Infrared Range.

Titanium nitride is a well-known conductive ceramic material that has recently experienced resumed attention because of its plasmonic properties comparable to metallic gold and silver. Thus, TiN is an attractive alternative for modern and future photonic applications that require compatibility with the Complementary Metal-Oxide-Semiconductor (CMOS) technology or improved resistance to temperatures or radiation. This work demonstrates that polycrystalline TiN films sputtered on silicon at room temperature can exhibit plasmonic properties continuously from 400 nm up to 30 μm.

Application of artificial neural network and global optimization techniques for high throughput modeling of the crystal structure of stannites and kesterites.

This study aims to apply artificial neural networks for the prediction of the lattice parameters of materials with stannite- and kesterite-type structure, and to compare the results of predictions with that obtained in the calculations exploiting the density functional theory. Crystallographic data for 49 compounds with stannite-type structure and for four compounds with the kesterite-type structure are found and, based on it, crystal structures are calculated using the density functional theory (DFT) method in a two-step relaxation procedure for all compounds. An multilayer Perceptron is constructed, which then is trained on gathered crystallographic data.

Molecular Beam Epitaxy of Transition Metal (Ti-, V-, and Cr-) Tellurides: From Monolayer Ditellurides to Multilayer Self-Intercalation Compounds.

Material growth by van der Waals epitaxy has the potential to isolate monolayer (ML) materials and synthesize ultrathin films not easily prepared by exfoliation or other growth methods. Here, the synthesis of the early transition metal (Ti, V, and Cr) tellurides by molecular beam epitaxy (MBE) in the mono- to few-layer regime is investigated. The layered ditellurides of these materials are known for their intriguing quantum- and layer dependent- properties.

Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers.

We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects).

Spectacular enhancement of thermoelectric phenomena in chemically synthesized graphene nanoribbons with substitution atoms.

We analyze theoretically the transport and thermoelectric properties of graphene nanoribbons of a specific geometry, which have been synthesized recently from polymers [Cai, et al., Nature, 2011, 466, 470]. When such nanoribbons are modified at one of the two edges by Al or N substitutions, they acquire a ferromagnetic moment localized at the modified edge.