Semiconductor-metal transition in semiconducting bilayer sheets of transition metal dichalcogenides

Using first-principles calculations we show that the band gap of bilayer sheets of semiconducting transition metal dichalcogenides (TMDs) can be reduced smoothly by applying vertical compressive pressure. These materials undergo a universal reversible semiconductor to metal (S-M) transition at a critical pressure. S-M transition is attributed to lifting the degeneracy of the bands at fermi level caused by inter-layer interactions via charge transfer from metal to chalcogens. The S-M transition can be reproduced even after incorporating the band gap corrections using hybrid functionals and GW method. The ability to tune the band gap of TMDs in a controlled fashion over a wide range of energy, opens-up possibility for its usage in a range of applications.Comment: Accepted in Phys. Rev.

Emergent Schwarzschild and Reissner-Nordstrom black holes in 4D: An effective curvature sourced by a B2-field on a D4-brane

We obtain a Schwarzschild and a Reissner-Nordstrom emergent black holes, by exploring the torsion dynamics in a generalized curvature formulation, underlying an effective D4-brane on S1. It is shown that a constant effective metric, sourced by a background fluctuation in B2-potential, on a D3-brane receives a dynamical quantum correction in presence of an electric charge.Comment: 7-pages, minor corrections, references added, to appear in Physical Review

Emergent gravity/Non-linear U(1) gauge theory correspondence

Kaluza-Klein gravity is revisted, with renewed interest, in a type IIB string theory on $S^1\times K3$. The irreducible curvature tensors are worked out in the, T-dual, emergent gravity in 4D to yield a non-linear U(1) gauge theory. Interestingly, the T-duality may be seen to describe an open/closed string duality at a self-dual string coupling. The obtained deformation in $AdS_5$ black hole is analyzed to introduce the notion of temperature in the emergent gravity underlying the recent idea of entropic force.Comment: 6 page

Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2

Using first principles density functional theory calculations, we show a semimetal to semiconducting electronic phase transition for bulk TiS 2 by applying uniform biaxial tensile strain. This electronic phase transition is triggered by charge transfer from Ti to S, which eventually reduces the overlap between Ti-(d) and S-(p) orbitals. The electronic transport calculations show a large anisotropy in electrical conductivity and thermopower, which is due to the difference in the effective masses along the in-plane and out of plane directions. Strain induced opening of band gap together with changes in dispersion of bands lead to three-fold enhancement in thermopower for both p- and n-type TiS2 . We further demonstrate that the uniform tensile strain, which enhances the thermoelectric performance, can be achieved by doping TiS2 with larger iso-electronic elements such as Zr or Hf at Ti sites.Comment: 8 pages, 6 figure

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