Variability of structural and electronic properties of bulk and monolayer Si2Te3

Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing that the material has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites. Here we report a theoretical study of this material in both bulk and monolayer form, unveiling a fascinating array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The lattice constant varies up to 5% and the band gap varies up to 40% depending on dimer orientations. The monolayer band gap is 0.4 eV larger than the bulk-phase value for the lowest-energy configuration of Si dimers. These properties are, in principle, controllable by temperature and strain, making Si2T3 a promising candidate material for nanoscale mechanical, optical, and memristive devices.Comment: 9 pages, 4 figure

Mapping the wavefunction of transition metal acceptor states in the GaAs surface

We utilize a single atom substitution technique with spectroscopic imaging in a scanning tunneling microscope (STM) to visualize the anisotropic spatial structure of magnetic and non-magnetic transition metal acceptor states in the GaAs (110) surface. The character of the defect states play a critical role in the properties of the semiconductor, the localization of the states influencing such things as the onset of the metal-insulator transition, and in dilute magnetic semiconductors the mechanism and strength of magnetic interactions that lead to the emergence of ferromagnetism. We study these states in the GaAs surface finding remarkable similarities between the shape of the acceptor state wavefunction for Mn, Fe, Co and Zn dopants, which is determined by the GaAs host and is generally reproduced by tight binding calculations of Mn in bulk GaAs [Tang, J.M. & Flatte, M.E., Phys. Rev. Lett. 92, 047201 (2004)]. The similarities originate from the antibonding nature of the acceptor states that arise from the hybridization of the impurity d-levels with the host. A second deeper in-gap state is also observed for Fe and Co that can be explained by the symmetry breaking of the surface.Comment: 19 pages, 6 figure

Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula

Standard first principles calculations of transport through single molecules miss exchange-correlation corrections to the Landauer formula. From Kubo response theory, both the Landauer formula and these corrections in the limit of zero bias are derived and calculations are presented.Comment: 4 pages, 3 figures, final version to appear in Phys. Rev. B, Rapid Communication

Structural “δ doping” to control local magnetization in isovalent oxide heterostructures

Modulation and δ -doping strategies, in which atomically thin layers of charged dopants are precisely deposited within a heterostructure, have played enabling roles in the discovery of new physical behavior in electronic materials. Here, we demonstrate a purely structural “ δ -doping” strategy in complex oxide heterostructures, in which atomically thin manganite layers are inserted into an isovalent manganite host, thereby modifying the local rotations of corner-connected MnO 6 octahedra. Combining scanning transmission electron microscopy, polarized neutron reflectometry, and density functional theory, we reveal how local magnetic exchange interactions are enhanced within the spatially confined regions of suppressed octahedral rotations. The combined experimental and theoretical results illustrate the potential to utilize noncharge-based approaches to “doping” in order to enhance or suppress functional properties within spatially confined regions of oxide heterostructures

Spin-orbit interaction from low-symmetry localized defects in semiconductors

The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new extrinsic spin-orbit interaction is proportional to the matrix element of the defect potential between the conduction and the valence bands. Because this interaction arises already in the first order of the expansion of the effective Hamiltonian in powers of Uext/Eg << 1 (where Uext is the pseudopotential of an interstitial atom, and Eg is the band gap), its contribution to the spin relaxation rate may exceed that of the previously studied extrinsic contributions, even for moderate concentrations of impurities.Comment: extended version, 5+ page