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Computational physics and chemistry are called to play a very important role in the development of new technologies based on two-dimensional (2D) materials, reducing drastically the number of trial and error experiments needed to obtain meaningful advances in the field. Here, we present a thorough theoretical study of the structural and electronic properties of the single-layer, double-layer, and bulk transition metal dichalcogenides ${\mathrm{MoS}}_{2}$, ${\mathrm{MoSe}}_{2}$, ${\mathrm{MoTe}}_{2}$, ${\mathrm{WS}}_{2}$, ${\mathrm{WSe}}_{2}$, and ${\mathrm{WTe}}_{2}$ in the $2H$ phase, for which only partial experimental information is available. We show that the properties of these systems depend strongly on the density functional theory approach used in the calculations and that inclusion of weak dispersion forces is mandatory for a correct reproduction of the existing experimental data. By using the most accurate functionals, we predict interlayer separations, direct and indirect band gaps, and spin-orbit splittings in those systems for which there is no experimental information available. We also discuss the variation of these properties with the specific chalcogen and transition metal atom.

Spin-orbit splitting of conduction band in HgTe quantum wells was studied experimentally. In order to recognize the role of different mechanisms, we carried out detailed measurements of the Shubnikov-de Haas oscillations in gated structures with a quantum well widths from $8$ to $18$ nm over a wide range of electron density. With increasing electron density controlled by the gate voltage, splitting of the maximum of the Fourier spectrum $f_0$ into two components $f_1$ and $f_2$ and the appearance of the low-frequency component $f_3$ was observed. Analysis of these results shows that the components $f_1$ and $f_2$ give the electron densities $n_1$ and $n_2$ in spin-orbit split subbands while the $f_3$ component results from magneto-intersubband oscillations so that $f_3=f_1 - f_2$. Comparison of these data with results of self-consistent calculations carried out within the framework of four-band \emph{kP}-model shows that a main contribution to spin-orbit splitting comes from the Bychkov-Rashba effect. Contribution of the interface inversion asymmetry to the splitting of the conduction band turns out to be four-to-five times less than that for the valence band in the same structures., 6 pages, 6 figures

In the present paper we study magneto-intersubband oscillations (MISO) in HgTe/Hg$_{1-x}$Cd$_x$Te single quantum well with "inverted" and "normal" spectra and in conventional In$_{1-x}$Ga$_x$As/In$_{1-y}$Al$_y$As quantum wells with normal band ordering. For all the cases when two branches of the spectrum arise due to spin-orbit splitting, the mutual arrangement of the antinodes of the Shubnikov-de Haas oscillations and the maxima of MISO occurs opposite to that observed in double quantum wells and in wide quantum wells with two subbands occupied and does not agree with the theoretical predictions. A "toy" model is supposed that explain qualitatively this unusual result., Comment: 8 pages, 8 figures

Here we present an investigation on Zn-Ti-O ternary (zinc titanate) nanostructures which were prepared by a combination of electrospinning and atomic layer deposition. Depending on the ZnO and TiO2 molar ratio, two titanates and one mix phased compound were synthesized by varying the post-annealing temperatures. Specifically Zn2TiO4, ZnTiO3 and ZnO/TiO2 nanostructures were fabricated via thermal treatments (900, 700, 800 degrees C, respectively). Structural studies unveiled the titanate phase of the nanostructures. Furthermore, the ionic states of the titanate nanostructures on the surface are revealed to be Ti3+ and Zn2+. Spin-orbit splitting of Zn2p and Ti2p doublets were, however, not identical for all titanates which vary from 23.09-23.10 eV and 5.67-5.69 eV respectively. Oxygen vacancies were found on the surface of all titanates. The valance band region was analyzed for Zn3d, Ti3p, O2s and O2p and their hybridization, while the edge (below Fermi level) was determined to be at 2.14 eV, 2.00 eV and 1.99 eV for Zn2TiO4, ZnTiO3 and ZnO/TiO2 respectively.