Related papers: Electronic properties and phase transitions in low…
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…
Platinum diselenide (PtSe2) is an exciting new member of the two-dimensional (2D) transition metal dichalcogenide (TMD) family. it has a semimetal to semiconductor transition when approaching monolayer thickness and has already shown…
Magnetic oxyselenides have been the topic of research for several decades being first of interest in the context of photoconductivity and thermoelectricity owing to their intrinsic semiconducting properties and ability to tune the energy…
Tellurium (Te) is one of the p-orbital chalcogens, which shows attractive physical properties at ambient pressure. Here, we systematically investigate both structural and electronic evolution of Te single crystal under high pressure up to…
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…
Using first-principles electronic structure calculations, we show that ferromagnetic Heusler compounds Co$_2$MnX (X= Si, Ge, Sn) present non-trivial topological characteristics and belong to the category of Weyl semimetals. These materials…
Since there is both strong electron-phonon coupling during a ferroelectric/FE transition and superconducting/SC transition, it has been an important topic to explore superconductivity from the FE instability. Sn$_2$P$_2$Se$_6$ arouses broad…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
Electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX$_2$ (X=Se,Te) have been investigated using first principles density functional theory and Boltzmann transport equation. The plane…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
The current status and prospects of research on ferromagnetism in semiconductors are reviewed. The question of the origin of ferromagnetism in europium chalcogenides, chromium spinels and, particularly, in diluted magnetic semiconductors is…
Two dimensional (2D) layered transition-metal-based tellurides (chalcogens) are known to harness their surface atoms characteristics to enhance topographical activities for energy conversion, storage, and magnetic applications. High surface…
Transition metal dichalcogenides (TMDs) are considered an advantageous alternative to their celebrated two-dimensional (2D) van der Waals akin compound, graphene, for a number of applications, especially those requiring a gapped and…
We report a combined experimental and theoretical study of the PdSe2-xTex system. With increasing Te fraction, structural evolutions, first from an orthorhombic phase (space group Pbca) to a monoclinic phase (space group C2/c) and then to a…
In complex oxides, the electrons under the influence of competing energetics are the cornerstone of coexistence (or phase-separation) of two or more electronic/magnetic phases in same structural configuration. Probing of growth and…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
Contact resistance of semiconducting transition metal dichalcogenides has been shown to decrease in lateral heterojunctions formed with their metallic phases but its origins remain elusive. Here we combine first principles and quantum…
The unique electronic and crystal structures driven by external pressure in transition metal chalcogenides (TMCs) can host emergent quantum states. Here we report pressure-induced metallization, nontrivial $Z_2$ band topology and…
The demonstration of a quasi-two-dimensional electron gas (2DEG) and superconducting properties in LaAlO$_3$/SrTiO$_3$ heterostructures has stimulated intense research activity in recent ten years. The 2DEG has unique properties that are…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…