Related papers: Density-functional study of LixMoS2 intercalates (…
Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal…
Emergent phenomena driven by electronic reconstructions in oxide heterostructures have been intensively discussed. However, the role of these phenomena in shaping the electronic properties in van der Waals heterointerfaces has hitherto not…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
The metal-insulator transition (MIT) is one of the remarkable electrical transport properties of atomically thin molybdenum disulphide (MoS2). Although the theory of electron-electron interactions has been used in modeling the MIT phenomena…
The strong light matter interaction and the valley selective optical selection rules make monolayer (ML) MoS2 an exciting 2D material for fundamental physics and optoelectronics applications. But so far optical transition linewidths even at…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Strong electron-hole interactions in a semimetal or narrow-gap semiconductor may drive a ground state of condensed excitons. Monolayer WTe2 has been proposed as a host material for such an exciton condensate, but the order parameter - the…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…
The intercalation of guest species into the gap of van der Waals materials often leads to the emergence of intriguing phenomena, such as superconductivity. While intercalation-induced superconductivity has been reported in several bulk…
Van der Waals (vdW) heterostructures synthesized through the chemical vapor deposition (CVD) method allow creation and tuning of intriguing electronic and optical properties of two- dimensional (2D) materials, the knowledge of which is…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
Understanding the lattice oxygen dimerization is quite essential for the optimal design for the Li-rich Mn-based cathode materials. In this work, based on the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mn cation…
Although van der Waals (vdW) layered MoS2 shows the phase transformation from the semiconducting 2H-phase to the metallic 1T-phase through chemical lithium intercalation, vdW MoTe2 is thermodynamically reversible between the 2H- and…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…
The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
The weak van der Waals interlayer interactions in the transition metal dichalcogenide (TMD) materials have created a rich platform to study their exotic electronic properties through chemical doping or physical gating techniques. We…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…