Viktor Zólyomi

k·p theory for two-dimensional transition metal dichalcogenide semiconductors

We present k.p Hamiltonians parametrized by ab initio density functional theory calculations to describe the dispersion of the valence and conduction bands at their extrema (the K , Q , Γ , and M points of the hexagonal Brillouin zone) in atomic crystals of semiconducting monolayer transition metal dichalcogenides (TMDCs). We discuss the parametrization of the essential parts of the k.p[ Hamiltonians for MoS2 , MoSe2 , MoTe2 , WS2 , WSe2 , and WTe2 , including the spin-splitting and spin-polarization of the bands, and we briefly review the vibrational properties of these materials. We then use k.p theory to analyse optical transitions in two-dimensional TMDCs over a broad spectral range that covers the Van Hove singularities in the band structure (the M points). We also discuss the visualization of scanning tunnelling microscopy maps.

High electron mobility, quantum Hall effect and anomalous optical response in atomically thin InSe

A decade of intense research on two-dimensional (2D) atomic crystals has revealed that their properties can differ greatly from those of the parent compound. These differences are governed by changes in the band structure due to quantum confinement and are most profound if the underlying lattice symmetry changes. Here we report a high-quality 2D electron gas in few-layer InSe encapsulated in hexagonal boron nitride under an inert atmosphere. Carrier mobilities are found to exceed 103 cm2 V-1 s-1 and 104 cm2 V-1 s-1 at room and liquid-helium temperatures, respectively, allowing the observation of the fully developed quantum Hall effect. The conduction electrons occupy a single 2D subband and have a small effective mass. Photoluminescence spectroscopy reveals that the bandgap increases by more than 0.5 eV with decreasing the thickness from bulk to bilayer InSe. The band-edge optical response vanishes in monolayer InSe, which is attributed to the monolayers mirror-plane symmetry. Encapsulated 2D InSe expands the family of graphene-like semiconductors and, in terms of quality, is competitive with atomically thin dichalcogenides and black phosphorus.

Breaking of Valley Degeneracy by Magnetic Field in Monolayer MoSe 2

Using polarization-resolved photoluminescence spectroscopy, we investigate the breaking of valley degeneracy by an out-of-plane magnetic field in back-gated monolayer MoSe2 devices. We observe a linear splitting of -0.22  meV/T between luminescence peak energies in σ+ and σ- emission for both neutral and charged excitons. The optical selection rules of monolayer MoSe2 couple the photon handedness to the exciton valley degree of freedom; so this splitting demonstrates valley degeneracy breaking. In addition, we find that the luminescence handedness can be controlled with a magnetic field to a degree that depends on the back-gate voltage. An applied magnetic field, therefore, provides effective strategies for control over the valley degree of freedom.

High-sensitivity photodetectors based on multilayer GaTe flakes

Optoelectronic devices based on layered materials such as graphene have resulted in significant interest due to their unique properties and potential technological applications. The electric and optoelectronic properties of nano GaTe flakes as layered materials are described in this article. The transistor fabricated from multilayer GaTe shows a p-type action with a hole mobility of about 0.2 cm(2) V(-1) s(-1). The gate transistor exhibits a high photoresponsivity of 10(4) A/W, which is greatly better than that of graphene, MoS2, and other layered compounds. Meanwhile, the response speed of 6 ms is also very fast. Both the high photoresponsivity and the fast response time described in the present study strongly suggest that multilayer GaTe is a promising candidate for future optoelectronic and photosensitive device applications.

Monolayer MoS 2 : Trigonal warping, the Γ valley, and spin-orbit coupling effects

We use a combined ab initio calculations and k · p theory based approach to derive a low-energy effective Hamiltonian for monolayer MoS2 at the K point of the Brillouin zone. It captures the features which are present in first-principles calculations but not explained by the theory of Xiao et al. [Phys Rev Lett 108, 196802 (2012)], namely the trigonal warping of the valence and conduction bands, the electron-hole symmetry breaking, and the spin splitting of the conduction band. We also consider other points in the Brillouin zone which might be important for transport properties. Our findings lead to a more quantitative understanding of the properties of this material in the ballistic limit.

Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations

We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In2X2 crystals, where X is S, Se, or Te. We identify two crystalline phases (alpha and beta) of monolayers of hexagonal In2X2, and show that they are characterized by different sets of Raman-active phonon modes. We find that these materials are indirect-band-gap semiconductors with a sombrero-shaped dispersion of holes near the valence-band edge. The latter feature results in a Lifshitz transition (a change in the Fermi-surface topology of hole-doped In2X2) at hole concentrations n(S) = 6.86 x 10(13) cm(-2), n(Se) = 6.20 x 10(13) cm(-2), and n(Te) = 2.86 x 10(13) cm(-2) for X= S, Se, and Te, respectively, for alpha-In2X2 and n(S) = 8.32 x 10(13) cm(-2), n(Se) = 6.00 x 10(13) cm(-2), and n(Te) = 8.14 x 10(13) cm(-2) for beta-In2X2.

Spin-Orbit Coupling, Quantum Dots, and Qubits in Monolayer Transition Metal Dichalcogenides

We derive an effective Hamiltonian that describes the dynamics of electrons in the conduction band of monolayer transition metal dichalcogenides (TMDC) in the presence of perpendicular electric and magnetic fields. We discuss in detail both the intrinsic and the Bychkov-Rashba spin-orbit coupling induced by an external electric field. We point out interesting differences in the spin-split conduction band between different TMDC compounds. An important consequence of the strong intrinsic spin-orbit coupling is an effective out-of-plane g factor for the electrons that differs from the free-electron g factor g~=2. We identify a new term in the Hamiltonian of the Bychkov-Rashba spin-orbit coupling that does not exist in III-V semiconductors. Using first-principles calculations, we give estimates of the various parameters appearing in the theory. Finally, we consider quantum dots formed in TMDC materials and derive an effective Hamiltonian that allows us to calculate the magnetic field dependence of the bound states in the quantum dots. We find that all states are both valley and spin split, which suggests that these quantum dots could be used as valley-spin filters. We explore the possibility of using spin and valley states in TMDCs as quantum bits, and conclude that, due to the relatively strong intrinsic spin-orbit splitting in the conduction band, the most realistic option appears to be a combined spin-valley (Kramers) qubit at low magnetic fields.

Fine tuning the charge transfer in carbon nanotubes via the interconversion of encapsulated molecules

Tweaking the properties of carbon nanotubes is a prerequisite for their practical applications. Here we demonstrate fine-tuning the electronic properties of single-wall carbon nanotubes via filling with ferrocene molecules. The evolution of the bonding and charge transfer within the tube is demonstrated via chemical reaction of the ferrocene filler ending up as secondary inner tube. The charge transfer nature is interpreted well within density functional theory. This work gives the first direct observation of a fine-tuned continuous amphoteric doping of single-wall carbon nanotubes.

Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides

We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga2X2 (X= S, Se, and Te). Our calculations show that all three two-dimensional materials are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the top of the valence band. We predict the existence of Lifshitz transitions—changes in the Fermi-surface topology of hole-doped Ga2X2—at hole concentrations nS=7.96×1013 cm−2, nSe=6.13×1013 cm−2, and nTe=3.54×1013 cm−2.

The direct-to-indirect band gap crossover in two-dimensional van der Waals indium selenide crystals

The electronic band structure of van der Waals (vdW) layered crystals has properties that depend on the composition, thickness and stacking of the component layers. Here we use density functional theory and high field magneto-optics to investigate the metal chalcogenide InSe, a recent addition to the family of vdW layered crystals, which transforms from a direct to an indirect band gap semiconductor as the number of layers is reduced. We investigate this direct-to-indirect bandgap crossover, demonstrate a highly tuneable optical response from the near infrared to the visible spectrum with decreasing layer thickness down to 2 layers, and report quantum dot-like optical emissions distributed over a wide range of energy. Our analysis also indicates that electron and exciton effective masses are weakly dependent on the layer thickness and are significantly smaller than in other vdW crystals. These properties are unprecedented within the large family of vdW crystals and demonstrate the potential of InSe for electronic and photonic technologies.