Related papers: MXene's Surface Functionalization Patterns and The…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Topochemically transforming layered non-van der Waals solid into two dimensional (2D) materials involves selective etching reactions with atomic precision. The element-specific, structure-sensitive etching at nanoscale urgently requires…
Since the discovery of graphene, two-dimensional materials with atomic level thickness have rapidly grown to be a prosperous field of physical science with interdisciplinary interests, for their fascinating properties and broad…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Atomically thin metallenes have emerged as a new member of the two-dimensional (2D) materials family. Recent experimental realization of metallenes in the {\AA}ngstr\"om limit has further intensified interest in this class of 2D materials.…
Control over the optical properties of atomically thin two-dimensional (2D) layers, including those of transition metal dichalcogenides (TMDs), is needed for future optoelectronic applications. Remarkable advances have been achieved through…
Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
In the majority of magnetic systems the surface is required to order at the same temperature as the bulk. In the present study, we report a distinct and unexpected surface magnetic phase transition, uniquely at a lower temperature than the…
Transition metal dichalcogenides (TMDs) are layered semiconducting van der Waal crystals and promising materials for a wide range of electronic and optoelectronic devices. Realizing practical electrical and optoelectronic device…
We investigate the electronic properties of MXenes by three bands tight-binding model of \d_{z^2} , \d_{xy} , and \d_{x^2-y^2} orbitals. The three corresponding bands touch each other at high symmetry K point in the case of absence of…
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
In this article we give a general survey of the main properties of magnetic oxides - mostly the oxides of transition metals, but sometime also containing rare earths ions. This is a very rich class of materials, among which there are…
Transition metal dichalcogenides (TMDs) have emerged as a promising class of materials for spintronics, with the aim of promoting efficient spin-charge conversion (SCC) in TMD/ferromagnet (FM)-based devices. The MoTe$_2$ semimetal with…
We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…
We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…