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Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
The optimization of secondary phase in thermoelectric(TE) materials can {helps in improvisation of material's efficiency}. Being a potential {contender} for lower temperature TE application, bismuth telluride(Bi$_2$Te$_3$) nanoparticles…
Degradation in performances of air conditioners and refrigerators is caused by a frost formation and adhesion on the surface. In the present study, by means of the classical molecular dynamics simulation, we investigate how and how much the…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
Two-dimensional topological insulators feature helical edge states that are remarkably resistant to disorder, making them appeal for energy-efficient electronics and quantum information technologies. In this study, we develop a…
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…
The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Refractory high entropy alloys (R-HEAs) are having properties and uses as high strength and high hardness materials for ambient and high temperature, aerospace and nuclear radiation tolerance applications, orthopedic applications etc. The…
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…
Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high elec- tric conductivities and low thermal…
Metal films and other geometries of nanoscale thickness, when exposed to laser irradiation, melt and evolve as fluids as long as their temperature is sufficiently high. This evolution often leads to pattern formation, which may be…
In the early 2000s, low dimensional systems were predicted to have topologically nontrivial polar structures, such as vortices or skyrmions, depending on mechanical or electrical boundary conditions. A few variants of these structures have…
Chalcogenides have recently emerged as an important class of phase-change materials (PCMs) for nanophotonics, owing to their very high refractive index (RI) and low optical loss in the visible to near-infrared range. They exhibit an…
Monolayers of semiconducting transition metal dichalcogenides (TMDs) have long attracted interest for their intriguing optical and electronic properties. Recently TMDs in their quasi-bulk form have started to show considerable promise for…
Achieving uniform and controlled transition metal dichalcogenide (TMD) shell growth on nanowires (NWs) remains a key challenge, limiting the development of high-quality core-shell heterostructures for optoelectronic and photocatalytic…
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO$_3$…
Unveiling the physics that governs the intertwining between the nanoscale self-organization and the dynamics of insulator-to-metal transitions (\textit{IMT}) is key for controlling on demand the ultrafast switching in strongly correlated…
Topological insulator (TI) represents an unconventional quantum phase of matter with insulating bulk bandgap and metallic surface states. Recent theoretical calculations and photoemission spectroscopy measurements show that Group V-VI…
A nanopowder from p-Bi-Sb-Te with particles ~ 10 nm were fabricated by the ball milling using different technological modes. Cold and hot pressing at different conditions and also SPS process were used for consolidation of the powder into a…