Related papers: MoB2:a new multifunctional transition metal dibori…
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…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
Benefited from the advantages on environmental benign, easy purification, and high thermal stability, the recently synthesized two-dimensional (2D) material MoN2 shows great potential for clean and renewable energy applications. Here,…
The small atomic mass of boron indicates strong electron-phonon coupling, so it may have a brilliant performance in superconductivity. Recently, a new 2D boride sheet with ordered metal vacancies and surface terminals (Mo4/3B2-x) was…
Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
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…
The discovery of the first high critical temperature (Tc) transition metal diboride superconductor, MgB2 structure alpha-MoB2 under pressure with Tc up to 32 K at 100 GPa, provides new input into some unexplained aspects of electron-phonon…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
Anisotropy is a general feature in materials. Strong anisotropy could lead to interesting physical properties and useful applications. Here, based on first-principles calculations and theoretical analysis, we predict a stable…
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…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
Understanding the phase transition mechanisms in two-dimensional (2D) materials is a key to precisely tailor their properties at the nanoscale. Molybdenum ditelluride (MoTe2) exhibits multiple phases at room temperature, making it a…
Atomically thin transitional metal ditellurides like WTe2 and MoTe2 have triggered tremendous research interests because of their intrinsic nontrivial band structure. They are also predicted to be 2D topological insulators and type-II Weyl…
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…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Tuning two dimensional nanomaterial's structural and electronic properties has facilitated the new research paradigm in electronic device applications. In this work, the first principles density functional theory based methods are used to…