相关论文: Hybrid Density Functional Study of Structural and …
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties, such as magnetism and catalysis. Here, we present our systematic density functional…
The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-functional theo-ry. We predict a complex scenario of…
The electronic structure of Co/Cu(001) and Fe/Cr(001) magnetic multilayers has been investigated within the local density approximation combined with dynamical mean field theory. Our calculation shows enhanced density of states at the Fermi…
Layered thallium copper chalcogenides can form single, double, or triple layers of Cu-Ch separated by Tl sheets. Here we report on the preparation and properties of Tl-based materials of TlCu2Se2, TlCu4S3, TlCu4Se3 and TlCu6S4, and compare…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
The recently discovered surface-group-dependent superconductivity in Nb$_2$C-MXene fabricated by the molten salts method is attracting wide attention. However, regarding the superconductivity of Nb$_2$C-MXene with functional F groups…
The interface between magnetic material and superconductors has long been predicted to host unconventional superconductivity, such as spin-triplet pairing and topological nontrivial pairing state, particularly when spin-orbital coupling…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…
Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and…
We utilize density functional theory to calculate the edge energy and edge stress for monolayer MoS$_{2}$ nanoribbons. In contrast to previous reports for graphene, for both armchair and zigzag chiralities, the edge stresses for MoS$_{2}$…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Surface Engineering in two-dimensional(2D) materials has turned out to be an useful technique to improve their functional properties. By designing Janus compounds MM$^{\prime}$C in MXene family of compounds M$_{2}$C where the two surfaces…
This study reports first synthesis of MXene-derived co-existing phases. New family of two-dimensional materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous…
Low dimensional ferroelectrics are highly desired for applications and full of exotic physics. Here a functionalized MXene Hf$_2$CF$_2$ monolayer is theoretically studied, which manifests a nonpolar to polar transition upon moderate biaxial…