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Two-dimensional (2D) materials have attracted substantial attention in electronic and optoelectronic applications with superior advantages of being flexible, transparent and highly tunable. Gapless graphene exhibits ultra-broadband and fast…
Nanolayered post-transition metal monochalcogenides (PTMMCs) stand out as promising advanced two-dimensional (2D) materials. Beyond inheriting the general advantages associated with traditional 2D materials, they exhibit unique properties,…
Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur…
The use of a foreign metallic cold source (CS) has recently been proposed as a promising approach toward the steep-slope field-effect-transistor (FET). In addition to the selection of source material with desired density of states-energy…
Two-dimensional (2D) 1T-VSe$_2$ has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states and the interplay between the two. We employed a combined…
Among two-dimensional (2D) transition metal dichalcogenides (TMDs), platinum diselenide (PtSe2) stands at a unique place in the sense that it undergoes a phase transition from type-II Dirac semimetal to indirect-gap semiconductor as…
Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Superconducting metal dichalcogenides (MDCs) present several similarities to the other layered superconductors like cuprates. The superconductivity in atomically thin MDCs has been demonstrated by recent experiments, however, the…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…
Electronic properties of two-dimensional graphene superlattice made with partial hydrogenation were thoroughly studied via Density Functional Tight Binding approach (DFTB) which incorporates the tight-binding method into the density…
One of important challenges in condensed-matter physics is to realize new quantum states of matter by manipulating the dimensionality of materials, as represented by the discovery of high-temperature superconductivity in atomic-layer…
Monolayers of transition metal dichalcogenides (TMDCs) exhibit an exceptionally strong Coulomb interaction between charge carriers due to the two-dimensional carrier confinement in connection with weak dielectric screening. High densities…
The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D…
Transition metal dichalcogenide (TMDC) monolayer has recently emerged as an important two-dimensional semiconductor with promising potentials for electronic and optoelectronic devices. Unlike semi-metallic graphene, layered TMDC has a…
The intrinsic weak and highly non-local dielectric screening of two-dimensional materials is well known to lead to high sensitivity of their optoelectronic properties to environment. Less studied theoretically is the role of free carriers…
The 1T-phase layered PtX2 chalcogenides has attracted widespread interest due to its thickness dependent metal-semiconductor transition driven by strong interlayer coupling. While the ground state properties of this paradigmatic material…