Related papers: Tuning electronic and optical properties of free-s…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…
Bulk layered MX2 transition metal chalcogenides (M = Mo, W and X = S, Se) are known to exhibit an indirect to direct band gap transition as the number of layers is reduced. Previous time-resolved work has principally focused on the…
Competing electronic phases in two-dimensional transition metal dichalcogenides constitute a fertile platform for uncovering emergent ground states and elucidating the control parameters that govern the correlated electron phases. Among…
2D MoS2 attracts increasing attention for its application in flexible electronics and photonic devices. For 2D material optoelectronic devices, light absorption of the molecularly thin 2D absorber would be one of the key limiting factors in…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we…
Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…
The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct…
alpha-Sn has recently been attracting significant interest due to its unique electronic properties. However, this allotrope of Sn is stable only below 13 {\deg}C and alternative options to the conventional stabilization by epitaxial growth…
Recent developments in the 2D materials laid emphasis on finding the materials with robust properties for variety of applications including the energy harvesting. The recent discovery of Janus monolayers with broken symmetry has opened up…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
The optical properties of a hexagonal Boron Nitride (BN) monolayer across the UV spectrum are studied by tuning its planar buckling. The strong $\sigma\text{-}\sigma$ bond through sp$^2$ hybridization of a flat BN monolayer can be changed…
Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…
In this work, for the first time, a density functional theory (DFT) based comprehensive theoretical study is performed on the surface electronic properties of Bi2Se3 nanosheet in the presence of a surface capping layer as well as mechanical…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…