Excitons and trions in monolayer transition metal dichalcogenides: A comparative study between the multiband model and the quadratic single-band model

The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single-band model. In the multiband model we construct the excitonic Hamiltonian in the product base of the single-particle states at the conduction and valence band edges. We decouple the corresponding energy eigenvalue equation and solve the resulting differential equation self-consistently, using the finite element method (FEM), to determine the energy eigenvalues and the wave functions. As a comparison, we also consider the simple single-band model which is often used in numerical studies. We solve the energy eigenvalue equation using the FEM as well as with the stochastic variational method (SVM) in which a variational wave function is expanded in a basis of a large number of correlated Gaussians. We find good agreement between the results of both methods, as well as with other theoretical works for excitons, and we also compare with available experimental data. For trions the agreement between both methods is not as good due to our neglect of angular correlations when using the FEM. Finally, when comparing the two models, we see that the presence of the valence bands in the mutiband model leads to differences with the single-band model when (interband) interactions are strong.Comment: 14 pages, 11 figures, 3 table

Wigner crystallization in transition metal dichalcogenides: A new approach to correlation energy

We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on a random phase approximation at high densities and a classical approach at low densities, with interpolation between the two limits. This approach gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. We employ the two-valley 2DEG model to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). The zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs is obtained using density-functional theory within the local-density approximation. Consistent with QMC, we find that electrons crystallize at $r_s=30.5$ in one-valley 2DEG. For two-valleys, we predict Wigner crystallization at $r_s= 29.5$, indicating that valley degeneracy has little effect on the critical $r_s$, in contrast to an earlier claim.Comment: 5 pages, 3 figure

Enhancement of electron-hole superfluidity in double few-layer graphene

We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly correlated electron-hole pairing regime is readily accessible experimentally using current technologies. We find for double trilayer and quadlayer graphene sheets spatially separated by a nano-thick hexagonal boron-nitride insulating barrier, that the transition temperature for electron-hole superfluidity can approach temperatures of 40 K.Comment: 17 pages, 5 figure

Electron-electron interactions in bilayer graphene quantum dots

A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as function of a magnetic field. For example, in contrast to semiconductor QDs, we find a novel valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these new features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments.Comment: 5 pages, 5 figures, to appear in Phys. Rev.

Multiband Mechanism for the Sign Reversal of Coulomb Drag Observed in Double Bilayer Graphene Heterostructures

Coupled 2D sheets of electrons and holes are predicted to support novel quantum phases. Two experiments of Coulomb drag in electron-hole (e-h) double bilayer graphene (DBLG) have reported an unexplained and puzzling sign reversal of the drag signal. However, we show that this effect is due to the multiband character of DBLG. Our multiband Fermi liquid theory produces excellent agreement and captures the key features of the experimental drag resistance for all temperatures. This demonstrates the importance of multiband effects in DBLG: they have a strong effect not only on superfluidity, but also on the drag.Comment: 5 pages, 3 figure

Quantum transport across van der Waals domain walls in bilayer graphene

Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different inter-layer coupling. Here we investigate how the presence of these domains affect the transport properties of bilayer graphene. We derive analytical expressions for the transmission probability, and the corresponding conductance, across walls separating different inter-layer coupling domain. We find that the transmission can exhibit a valley-dependent layer asymmetry and that the domain walls have a considerable effect on the chiral tunnelling properties of the charge carriers. We show that transport measurements allow one to obtain the strength with which the two layers are coupled. We performed numerical calculations for systems with two domain walls and find that the availability of multiple transport channels in bilayer graphene modifies significantly the conductance dependence on inter-layer potential asymmetry.Comment: 20 pages, 24 Figure

Snake states in graphene quantum dots in the presence of a p-n junction

We investigate the magnetic interface states of graphene quantum dots that contain p-n junctions. Within a tight-binding approach, we consider rectangular quantum dots in the presence of a perpendicular magnetic field containing p-n, as well as p-n-p and n-p-n junctions. The results show the interplay between the edge states associated with the zigzag terminations of the sample and the snake states that arise at the p-n junction, due to the overlap between electron and hole states at the potential interface. Remarkable localized states are found at the crossing of the p-n junction with the zigzag edge having a dumb-bell shaped electron distribution. The results are presented as function of the junction parameters and the applied magnetic flux.Comment: 13 pages, 23 figures, to be appeared in Phys. Rev.

Strain-induced topological phase transition in phosphorene and phosphorene nanoribbons

Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB Hamiltonian that includes the spin-orbit interaction for bulk phosphorene. Applying a compressive biaxial in-plane strain and perpendicular tensile strain in ranges where the structure is still stable leads to a topological phase transition. We also examine the influence of strain on zigzag phosphorene nanoribbons (zPNRs) and the formation of the corresponding protected edge states when the system is in the topological phase. For zPNRs up to a width of 100 nm the energy gap is at least three orders of magnitude larger than the thermal energy at room temperature.Comment: 10 pages, 6 figure

Simplified model for the energy levels of quantum rings in single layer and bilayer graphene

Within a minimal model, we present analytical expressions for the eigenstates and eigenvalues of carriers confined in quantum rings in monolayer and bilayer graphene. The calculations were performed in the context of the continuum model, by solving the Dirac equation for a zero width ring geometry, i.e. by freezing out the carrier radial motion. We include the effect of an external magnetic field and show the appearance of Aharonov-Bohm oscillations and of a non-zero gap in the spectrum. Our minimal model gives insight in the energy spectrum of graphene-based quantum rings and models different aspects of finite width rings.Comment: To appear in Phys. Rev.

Optimisation of quantum Monte Carlo wave function: steepest descent method

We have employed the steepest descent method to optimise the variational ground state quantum Monte Carlo wave function for He, Li, Be, B and C atoms. We have used both the direct energy minimisation and the variance minimisation approaches. Our calculations show that in spite of receiving insufficient attention, the steepest descent method can successfully minimise the wave function. All the derivatives of the trial wave function respect to spatial coordinates and variational parameters have been computed analytically. Our ground state energies are in a very good agreement with those obtained with diffusion quantum Monte Carlo method (DMC) and the exact results.Comment: 13 pages, 3 eps figure