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In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C$_{17}$Ge germagraphene, a buckled two dimensional material. The structure…
We report strong third-harmonic generation (THG) in monolayer graphene grown by chemical vapor deposition (CVD) and transferred to an amorphous silica (glass) substrate; the photon energy is in three-photon resonance with the…
Finding novel atomically-thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of…
We present a detailed study of the electronic and spin-orbit properties of single and bilayer graphene in proximity to the topological insulator Bi$_2$Se$_3$. Our approach is based on first-principles calculations, combined with symmetry…
The requirements for broadband photodetection are becoming exceedingly demanding in hyperspectral imaging. Whilst intrinsic photoconductor arrays based on mercury cadmium telluride represent the most sensitive and suitable technology, their…
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D)…
Graphene is a material with remarkable electronic properties and exceptional thermal transport properties near room temperature, which have been well examined and understood. However at very low temperatures the thermodynamic and thermal…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
MoTe2 belongs to the semiconducting transition metal dichalcogenide family with some properties differing from the other well-studied members (Mo,W)(S,Se)2. The optical band gap is in the near infrared region and both monolayers and…
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon…
Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible…
Recently the small-twist-angle (< 2{\deg}) bilayer graphene has received extraordinary attentions due to its exciting physical properties. Compared with monolayer graphene, the Brillouin zone folding in twisted bilayer graphene (TBG) leads…
Thermoelectric phenomena in photoexcited graphene have been the topic of several theoretical and experimental studies because of their potential usefulness in optoelectronic applications. However, available theoretical descriptions of the…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
We theoretically investigate the effects of long-range disorder and electron-electron interactions on the optical properties of hexagonal armchair graphene quantum dots consisting of up to 10806 atoms. The numerical calculations are…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Graphene monolayer is a material with zero band gap, because of which its applications in optoelectronics are limited. The question arises, can we modify the optoelectronic properties of graphene by doping it with other atoms? Synthesis of…
Integrating two-dimensional (2D) crystals into optical fibers can grant them optoelectronic properties and extend their range of applications. However, our ability to produce complicated structures is limited by the challenges of chemical…