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The synthesis of transition metals in a two-dimensional (2D) fashion has attracted growing attention for both fundamental and application-oriented investigations, such as 2D magnetism, nanoplasmonics and non-linear optics. However, the…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…
Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of large area monolayers. Studying the intricate interactions at…
In this paper, we study uncharged, non-conformal, and anisotropic systems with strong interactions using the gauge-gravity duality by considering Einstein-Quadratic-Axion-Dilaton action in five dimensions. In fact, we would like to gain…
Electron-phonon interaction (EPI) is presumably detrimental for thermoelectric performance in semiconductors because it limits carrier mobility. Here we show that enhanced EPI with strong energy dependence offers an intrinsic pathway to…
Graphene is a 2-dimensional (2D) carbon allotrope with the atoms arranged in a honeycomb lattice. The low-energy electronic excitations in this 2D crystal are described by massless Dirac fermions that have a linear dispersion relation…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
We present a theoretical analysis of the proximity effect at a graphene-superconductor interface. We use a tight-binding model for the electronic states in this system which allows to describe the interface at the microscopic level. Two…
We derived closed-form analytical expressions for the surface response functions (SRFs) for heterostructure. We investigate structures consisting of up to three layered, coated heterostructure of two-dimensional (2D) materials with a…
Broken symmetries in graphene affect the massless nature of its charge carriers. We present an analysis of scattering by defects in graphene in the presence of spin-orbit interactions (SOIs). A characteristic constant ratio ($\simeq 2$) of…
We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up,…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
Interfacial adhesion between graphene and a SiO2 substrate is studied by density functional theory (DFT) with dispersion corrections. The results demonstrate the van der Waals (vdW) interaction as the predominate mechanism for the…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larger ionic radius of sodium poses intrinsic challenges such as…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…
We have developed a new machine learned interatomic potential for the prototypical austenitic steel Fe$_{7}$Cr$_{2}$Ni, using the Gaussian approximation potential (GAP) framework. This new GAP can model the alloy's properties with close to…