相关论文: Mechanical behavior, bonding nature, and defect pr…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the first time. From the analysis of the cohesive energy and enthalpy of…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
The attachment of redox active molecules to transition metal dichalcogenides (TMDs), such as MoS2, constitutes a promising approach for designing electrochemically switchable devices through the control of the material charge/spin transport…
The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four new MAB phases M2AB2 (M=Mo, Ta…
Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and…
Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…
The metastable 1$T'$ phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological electronic phases and catalytic activity. We report a comprehensive…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodynamic, and optical properties) of synthesized MAX phases…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
The physics of moir'e superlattices and the resulting formation of mini-bands in van der Waals materials have opened up an exciting new field in condensed matter physics. These systems exhibit a rich phase diagram of novel physical…