Strain-induced enhancement in the electronic and thermal transport properties of the tin sulphide bilayer.

The enhancement in the thermoelectric figure of merit () of a material is limited by the interplay between the electronic transport coefficients. Here we report the greatly enhanced thermoelectric performance of the SnS bilayer with the application of isotropic strain, due to the simultaneous increase in the Seebeck coefficient and low lattice thermal conductivities. Based on first-principles calculations combined with Boltzmann transport theory, we predict that the band structure of the SnS bilayer can be effectively tuned using the strain, and the Seebeck coefficient is significantly improved for the tensile strain.

Exceptionally high open circuit thermoelectric figure of merit in two-dimensional tin sulphide.

Thermoelectric materials with high values of power factor and thermoelectric figure of merit () are in great demand to make efficient thermoelectric devices. In this work, we explore the thermoelectric transport properties of layered tin sulphide (SnS) using first-principles method combined with Boltzmann transport theory. Our calculations show that the two-dimensional (2D) SnS materials have exceptionally high charge carrier mobilities and low lattice thermal conductivities as compared to other 2D materials such as graphene, phosphorene, MoS, etc.

Nuclear quantum effects induce metallization of dense solid molecular hydrogen.

We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the C2/c, Pc, and P63/m structures at pressures of 250, 300, and 350 GPa are calculated using the diffusion quantum Monte Carlo (DMC) method. The atomic configurations are obtained from ab initio path-integral molecular dynamics (PIMD) simulations at 300 K and 300 GPa to investigate the impact of zero-point energy and temperature-induced motion of the protons including anharmonic effects.

Spin-polarized density functional investigation into ferromagnetism in C-doped (ZnO)n clusters; n = 1-12, 16.

We investigate the ferromagnetism in ZnO clusters due to vacancy defects and C impurities doped at substitutional O or Zn sites, and interstitial sites. The total energy calculations suggest C at the O site is more stable than that at the Zn site in ZnO clusters. The total magnetic moments of Zn(n)O(n-m)C(m) clusters are 2.

Lower bound for the excitonic fine structure splitting in self-assembled quantum dots.

The excitonic fine structure splitting describes the splitting of the bright excitons as a consequence of the atomistic symmetry of the lattice and the electron-hole exchange interaction. Efforts are underway to eliminate this natural splitting by external constraints in order to use quantum dots in quantum optics. We show by million atom empirical pseudopotential calculations that for realistic structures a lower bound for this splitting exists.

Nanowire quantum dots as an ideal source of entangled photon pairs.

We predict that heterostructure quantum wires and [111] grown quantum dots have a vanishing fine-structure splitting on the grounds of their symmetry, and are therefore ideal candidates to generate entangled photon pairs. We underpin this proposal by atomistic million-atom many-body pseudopotential calculations of realistic structures and find that the vanishing fine-structure splitting is robust against possible variations in morphology.

Magnetism in graphene due to single-atom defects: dependence on the concentration and packing geometry of defects.

The magnetism in graphene due to single-atom defects is examined by using spin-polarized density functional theory. The magnetic moment per defect due to substitutional atoms and vacancy defects is dependent on the density of defects, while that due to adatom defects is independent of the density of defects. It reduces to zero with decrease in the density of substitutional atoms.