Related papers: Near-Atomic-Scale Compositional Complexity in a 2D…

Using the first-principles calculations and La3Te4 as an example of an n-type gapped metal, we demonstrate that gapped metals can develop spontaneous defect formation resulting in off-stoichiometric compounds. Importantly, these compounds…

Two-dimensional (2D) diamond has aroused tremendous interest in nanoelectronics and optoelectronics, owing to its superior properties and flexible characteristics compared to bulk diamond. Despite significant efforts, great challenges lie…

Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS2, have the potential to be widely used in electronic devices and sensors due to their high carrier mobility and tunable band structure. In 2D TMD devices, surface and…

We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompanied with experimental investigations, both as regards…

Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…

Functional oxides based resistive memories are recognized as potential candidate for the next-generation high density data storage and neuromorphic applications. Fundamental understanding of the compositional changes in the functional…

Advances in low-dimensional superconductivity are often realized through improvements in material quality. Apart from a small group of organic materials, there is a near absence of clean-limit two-dimensional (2D) superconductors, which…

With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…

The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…

Low dimensional materials are critical for enabling next generation applications that are central to addressing critical global challenges. Titanium dioxide nanostructures stand out due to their structural versatility and relevance to…

Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…

Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…

The incorporation of impurities during the chemical synthesis of nanomaterials is usually uncontrolled and rarely reported because of the formidable challenge that constitutes measuring trace amounts of often light elements with sub…

In the last decade atomically thin 2D materials have emerged as a perfect platform for studying and tuning light-matter interaction and electronic properties in nanostructures. The optoelectronic properties in layered materials such as…

Atomically thin two-dimensional (2D) semiconductors are extensively investigated for opto-electronic applications that require strong light-matter interactions. In view of such applications, it is essential to understand how…

Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…

Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…

The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…

Superconductivity (Tc), like any other property of a condensate, depends critically on the concentration of atoms. "Physical" dilution of metals exists in nonstoichiometric compounds. In such stoichiometric compounds as oxides, oxygen…

The occupation of d-orbitals controls the magnitude and anisotropy of the inter-atomic electron transfer in transition metal oxides and hence exerts a key influence on their chemical bonding and physical properties. Atomic-scale modulations…