Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2_{2}

The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory calculations, we show that the band gap of few layers of MoS$_2$ can be tuned by applying i) normal compressive (NC), ii) biaxial compressive (BC), and iii) biaxial tensile (BT) strain. A reversible semiconductor to metal transition (S-M transition) is observed under all three types of strain. In the case of NC strain, the threshold strain at which S-M transition occurs increases with increasing number of layers and becomes maximum for the bulk. On the other hand, the threshold strain for S-M transition in both BC and BT strain decreases with the increase in number of layers. The difference in the mechanisms for the S-M transition is explained for different types of applied strain. Furthermore, the effect of strain type and number of layers on the transport properties are also studied using Botzmann transport theory. We optimize the transport properties as a function of number of layers and applied strain. 3L- and 2L-MoS$_2$ emerge as the most efficient thermoelectric material under NC and BT strain, respectively. The calculated thermopower is large and comparable to some of the best thermoelectric materials. A comparison between the feasibility of these three types of strain is also discussed.Comment: 18 pages, 7 figure

Photoemission studies of Ga1−x_{1-x}Mnx_{x}As: Mn-concentration dependent properties

Using angle-resolved photoemission, we have investigated the development of the electronic structure and the Fermi level pinnning in Ga$_{1-x}$Mn$_{x}$As with Mn concentrations in the range 1--6%. We find that the Mn-induced changes in the valence-band spectra depend strongly on the Mn concentration, suggesting that the interaction between the Mn ions is more complex than assumed in earlier studies. The relative position of the Fermi level is also found to be concentration-dependent. In particular we find that for concentrations around 3.5--5% it is located very close to the valence-band maximum, which is in the range where metallic conductivity has been reported in earlier studies. For concentration outside this range, larger as well as smaller, the Fermi level is found to be pinned at about 0.15 eV higher energy.Comment: REVTeX style; 7 pages, 3 figure

Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides

We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculations with local potentials and hybrid functionals. First we construct a local correction potential for polaronic configurations in SrTiO3 that is applied via the DFT+U method and matches the forces from hybrid calculations. We then use the DFT+U potential to search the configuration space and locate the lowest energy STH configuration. It is demonstrated that both the DFT+U potential and the hybrid functional yield a piece-wise linear dependence of the total energy on the occupation of the STH level suggesting that self-interaction effects have been properly removed. The DFT+U model is found to be transferable to BaTiO3 and PbTiO3, and formation energies from DFT+U and hybrid calculations are in close agreement for all three materials. STH formation is found to be energetically favorable in SrTiO3 and BaTiO3 but not in PbTiO3, which can be rationalized by considering the alignment of the valence band edges on an absolute energy scale. In the case of PbTiO3 the strong coupling between Pb 6s and O 2p states lifts the valence band minimum (VBM) compared to SrTiO3 and BaTiO3. This reduces the separation between VBM and STH level and renders the STH configuration metastable with respect to delocalization (band hole state). We expect that the present approach can be adapted to study STH formation also oxides with different crystal structures and chemical composition.Comment: 7 pages, 6 figure

First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic details of the hole state such as the symmetry and the orbital character, as well as the nature of the coupling between the hole and the transition metal impurity are determined. This could help in the construction of model Hamiltonians to obtain a description of various properties beyond what current first-principle methods are capable of.Comment: 14 figure

Evidence for a direct band gap in the topological insulator Bi2Se3 from theory and experiment

Using angle-resolved photoelectron spectroscopy and ab-initio GW calculations, we unambiguously show that the widely investigated three-dimensional topological insulator Bi2Se3 has a direct band gap at the Gamma point. Experimentally, this is shown by a three-dimensional band mapping in large fractions of the Brillouin zone. Theoretically, we demonstrate that the valence band maximum is located at the Brillouin center only if many-body effects are included in the calculation. Otherwise, it is found in a high-symmetry mirror plane away from the zone center.Comment: 8 pages, 4 figure