Related papers: Third-order Optical Nonlinearity in Two-dimensiona…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) with tantalizing layer-dependent electronic and optical properties have emerged as a new paradigm for integrated flat opto-electronic devices. However, daunting challenges remain…
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…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
Recent techniques have allowed transition metal dichalcogenides (TMD) monolayers to be grown and adequately characterised. Of particular interest, their nonlinear optical response presents many promising opportunities for future…
We report ultra-strong high-order nonlinear multiphoton processes in monolayer MoS$_2$ (1L-MoS$_2$): the third harmonic is thirty times stronger than the second harmonic, and the fourth harmonic is comparable to the second harmonic. We find…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…
Transition metal dichalcogenides (TMDs) are quasi-two-dimensional layered compounds exhibiting strongly competing charge-density wave (CDW) and superconducting (SC) order parameters (OPs). The weak van der Waals interlayer bonding between…
Dynamic second-order nonlinear susceptibilities, $\chi^{(2)}(2\omega,\omega,\omega)\equiv \chi^{(2)}(\omega)$, are calculated here within a fully first-principles scheme for monolayered molybdenum dichalcogenides, $2H$-MoX$_2$ (X=S,Se,Te).…
Transition metal dichalcogenides XTe$_{2}$ (X=Mo,W) have been shown to be second-order topological insulators based on first-principles calculations, while topological hinge states have been shown to emerge based on the associated…
Two-dimensional Janus transition-metal chalcogenide -hydrides (2D-JTMCs) feature a three layered structure, with a central layer of transition metal atoms, with chalcogenides below and hydogens above. This asymmetry endows 2D-JTMCs with…
Transition metal dichalcogenide (TMDC) monolayers are newly discovered semiconductors for a wide range of applications in electronics and optoelectronics. Most studies have focused on binary monolayers that share common properties: direct…
Two dimensional transition metal dichalcogenides (TMDC) have very interesting properties for optoelectronic devices. In this work we theoretically investigate and predict that superlattices comprised of MoS$_{2}$ and WSe$_{2}$ multilayers…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Harmonic generation mechanisms are of great interest in nanoscience and nanotechnology, since they allow generating visible light by using near-infrared radiation, which is particularly suitable for its endless applications in…
Using an equation of motion (EOM) approach, we calculate excitonic properties of monolayer transition metal dichalcogenides (TMDs) perturbed by an external magnetic field. We compare our findings to the widely used Wannier model for…
Lattices of odd-layered two-dimensional (2D) transition metal dichalcogenides (TMDs) such as WSe2 are non-centrosymmetric, and thus could possess linear piezoelectricity that is attractive for applications such as nanoelectromechanical…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…