Related papers: Effect of Fe-doping on VS2 monolayer: A first-prin…
Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS$_2$ and VSe$_2$ monolayers have been experimentally synthesized, and O element belongs to the same group as S…
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO$_2$) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO$_2$ is a…
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
The optical properties of vanadium dioxide ($VO_2$) can be tuned via metal-insulator transition. In this work different types of one-dimensional photonic structure-based microcavities that embed vanadium dioxide have been studied in the…
Two dimensional materials such as graphene and transition metal dichalcogenides (TMDs) are promising for optical modulation, detection, and light emission since their material properties can be tuned on-demand via electrostatic doping. The…
Opto-spintronics is an emerging field where ultra-thin magnetic-semiconductors having high spin-valley coupling play an important role. Here, we demonstrate substitutional vanadium (V) doping in MoS$_2$ lattice in different extent, leading…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
Engineering the electronic bandgap is of utmost importance in diverse domains ranging from information processing and communication technology to sensing and renewable energy applications. Transition metal dichalcogenides (TMDCs) provide an…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
Doping is an effective way to modify the electronic property of two-dimensional (2D) materials and endow them with new functionalities. However, wide-range control of the substitutional doping concentration with large scale uniformity…
Vanadium dichalcogenides have attracted increasing interests for the charge density wave phenomena and possible ferromagnetism. Here, we report on the multiphase behavior and gap opening in monolayer VTe2 grown by molecular beam epitaxy.…
We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…
VS2 and VSe2 have attracted particular attention among the transition metals dichalcogenides because of their promising physical properties concerning magnetic ordering, charge density wave (CDW), emergent superconductivity, etc., which are…
We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and…
Vanadium based dichalcogenides, VSe$_2$, are two-dimensional materials in which magnetic Vanadium atoms are arranged in a hexagonal lattice and are coupled ferromagnetically within the plane. However, adjacent atomic planes are coupled…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…