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Low-dimensional multiferroic materials hold great promises in miniaturized device applications such as nanoscale transducers, actuators, sensors, photovoltaics, and nonvolatile memories. Here, using first-principles theory we predict that…
Crystalline two-dimensional (2D) superconductors with low carrier density are an exciting new class of materials in which superconductivity coexists with strong interactions, the effects of complex topology are not obscured by disorder, and…
Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…
Highly efficient, environmental friendly and renewable sources of energy are of great need today to combat with increasing energy demands and environmental pollution. In this work, we have investigated the novel 2D allotropes i.e.,…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
The ability to engineer atomically thin nanoscale lateral heterojunctions (HJs) is critical to lay the foundation for future two-dimensional (2D) device technology. However, the traditional approach to creating a heterojunction by direct…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
Making ultra-short gate-length transistors significantly contributes to scaling the contacted gate pitch. This, in turn, plays a vital role in achieving smaller standard logic cells for enhanced logic density scaling. As we push the…
Two-dimensional (2D) materials with narrow band gaps (~0.3 eV) are of great importance for realizing ambipolar transistors and mid-infrared (MIR) detection. However, most of the 2D materials studied so far have band gaps that are too large.…
Monolayer WSe2 is a two dimensional (2D) semiconductor with a direct bandgap, and it has been recently explored as a promising material for electronics and optoelectronics. Low field effect mobility is the main constraint preventing WSe2…
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP$_2$ and C$_2$SiS. Using $ab$ $initio$ density functional theory, we have identified four stable allotropes of each ternary…
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are investigated systematically. Janus {\alpha}-STe2 and {\alpha}-SeTe2 monolayers are indirect…
Two dimensional (2D) crystal heterostructures are shown to possess a unique opportunity for novel THz nonlinear devices. In contrast to the oxide tunneling barrier, the uniformity of 2D insulators in the thickness control provides an ideal…
The emergence of two-dimensional (2D) superconductivity in bulk transition metal dichalcogenides (TMDs) is a fascinating area of research, as their weak interlayer coupling leads to novel superconducting behavior and offers a rich platform…
Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…
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…
The strong light-matter interaction in monolayer transition metal dichalcogenides (TMDs) is promising for nanoscale optoelectronics with their direct band gap nature and the ultra-fast radiative decay of the strongly bound excitons these…
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 topological edge states of two-dimensional topological insulators with large energy gap furnish ideal conduction channels for dissipationless current transport. Transition metal tellurides XTe5 (X=Zr, Hf) are theoretically predicted to…
Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670). Motivated by this exciting experimental advance, herein we conduct extensive…