Related papers: Tailoring electronic properties on Bi$_2$O$_2$Se u…
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…
The discovery of higher-temperature superconductivity in FeSe monolayers on SrTiO$_3$ (STO) substrates has sparked a surge of interest in the interface superconductivity. One point of the agreement reached to date is that modulation doping…
The growing interest in 2D van der Waals (vdW) magnetic materials stems from their unique properties and potential applications in spintronics, magnonics and quantum information technologies. Among them, CrSBr is a semiconductor that stands…
Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Manipulating the interlayer magnetic coupling in van der Waals magnetic materials and heterostructures is the key to tailoring their magnetic and electronic properties for various electronic applications and fundamental studies in condensed…
In this letter, the effect of four types of defects (ONout, ONin, VNout and VNin) on the structural, electronic and magnetic properties of MoSi2N4 monolayer were investigated using first-principles calculations. The calculated results…
Tungsten diselenide, WSe2 shows excellent properties and become very promising material among two dimensional semiconductors. Wide band gap and large spin-orbit coupling along with naturally lacking inversion symmetry in the monolayer WSe2…
Controlling magnetism by purely electrical means is a key challenge to better information technology1. A variety of material systems, including ferromagnetic (FM) metals2,3,4, FM semiconductors5, multiferroics6,7,8 and magnetoelectric (ME)…
Monolayer NbSe$_2$ has recently been shown to be a 2-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe$_2$ based on first principles calculations,…
The optical properties of transition metal dichalcogenide monolayers are widely dominated by excitons, Coulomb-bound electron-hole pairs. These quasi-particles exhibit giant oscillator strength and give rise to narrow-band, well-pronounced…
Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applications. Although unstable in its pure form, it has been…
A large number of compounds which contain BiS$_{2}$ layers exhibit enhanced superconductivity upon electron doping. Much interest and research effort has been focused on BiS$_{2}$-based compounds which provide new opportunities for…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…
Topological insulators possess a non-conductive bulk and present surface states, henceforth, they are electrically conductive along their boundaries. Bismuth selenide ($Bi_2Se_3$) is one of the most promising topological insulators.…
Metal and magnetic overlayers alter the surface of the topological insulator (TI) bismuth selenide (Bi$_2$Se$_3$) through proximity effects but also by changing the composition and chemical structure of the Bi$_2$Se$_3$ sub-surface. The…
We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A$_2$B$_2$X$_6$, based on the known material Cr$_2$Ge$_2$Te$_6$, using density…
The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…