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Intense electromagnetic fields can result in dramatic changes in the electronic properties of solids. These changes are commonly studied using optical probes of the modified electronic structure. Here we use optical-scanning tunneling…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
There has been a massive growth in the study of transition metal dichalcogenides (TMDs) over the past decade, based upon their interesting and unusual electronic, optical and mechanical properties, such as tuneable and strain-dependent…
Local strain engineering is an exciting approach to tune the optoelectronic properties of materials. Two dimensional (2D) materials such as 2D transition metal dichalcogenides (TMDs) are particularly well suited for this purpose because…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
Many atomically thin exfoliated 2D materials degrade when exposed to ambient conditions. They can be protected and investigated by means of transport and optical measurements if they are encapsulated between chemically inert single layers…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic…
SnS2 stands out as a highly promising two-dimensional material with significant potential for applications in the field of electronics. Numerous attempts have been undertaken to modulate the physical properties of SnS2 by doping with…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
The topological behavior of heavy metal alloys opens a vast area for incredible research and future technology. Here, we extend our previous report about the superconducting properties of Sn0.4Sb0.6 along with the compositional variation of…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Controlling the bandgap through local-strain engineering is an exciting avenue for tailoring optoelectronic materials. Two-dimensional crystals are particularly suited for this purpose because they can withstand unprecedented…
Manipulating the optical and quantum properties of two-dimensional (2D) materials through strain engineering is not only fundamentally interesting but also provides significant benefits across various applications. In this work, we employ…
A density functional theory study of the structural and electronic properties and relative stability of narrow SP3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
First-principles calculations, within the framework of density functional theory, have been performed on the well-studied 2H and the less explored 1T$^{\prime}$ phase of single-layer MoS$_{2}$. We have addressed the strain-induced…