相关论文: Electronic structures, charge transfer and charge …
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
A real-space method using generating integers is used to classify the possible moire patterns for two equal hexagonal lattices. The result is that the rotations that take (n,m) to (m,n) with n,m relatively prime form the fundamental moire…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
Twisted bilayer transition metal dichalcogenides, such as MoTe$_2$, provide a versatile platform for exploring correlated topological phases. This work investigates the interplay of perpendicular magnetic and electric fields in tuning the…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
In this work, we determine states of electronic order of small-angle twisted bilayer graphene. Ground states are determined for weak and strong couplings which are representatives for varying distances of the twist-angle from its magic…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
It has been proposed that an extended version of the Hubbard model which potentially hosts rich correlated physics may be well simulated by the transition metal dichalcogenide (TMD) moir\'{e} heterostructures. Motivated by recent reports of…
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
At near-parallel orientation, twisted bilayer of transition metal dichalcogenides exhibit inter-layer charge transfer-driven out-of-plane ferroelectricity that may lead to unique electronic device architectures. Here we report detailed…
Twisted heterostructures of van der Waals materials have received much attention for their many remarkable properties. Here, we present a comprehensive theory of the long-range ordered magnetic phases of twisted bilayer $\alpha$-RuCl$_3$…
We develop a microscopic theory for nonlinear optical response of moir\'e exciton-polaritons in bilayers of transition metal dichalcogenides (TMDs). Our theory allows to study the tunnel-coupled intralayer and interlayer excitonic modes for…
Moir\'e superlattices created by the twisted stacking of two-dimensional crystalline monolayers can host electronic bands with flat energy dispersion in which interaction among electrons is strongly enhanced. These superlattices can also…
The discovery of archetypal two-dimensional (2D) materials provides enormous opportunities in both fundamental breakthroughs and device applications, as evident by the research booming in graphene, atomically thin transition-metal…
In monolayer group-VI transition metal dichalcogenides (TMDC), charge carriers have spin and valley degrees of freedom, both associated with magnetic moments. On the other hand, the layer degree of freedom in multilayers is associated with…