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Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near the Fermi level owing to the symmetry breaking of graphene sublattices. 4SBD-chemisorbed on graphene is found to be electronically sensitive to the presence of ammonia NH3 with increasing gas concentration.

We report on a new design of terahertz quantum cascade laser based on a single, potential-inserted quantum well active region. The quantum well properties are engineered through single monolayer InAs inserts. The modeling is based on atomistic, spds* tight-binding calculations, and performances are compared to that of the classical three-well design. We obtain a 100% increase of the oscillator strength per unit length, while maintaining a high, nearly temperature-independent contrast between phonon-induced relaxation times of the upper and lower lasing states. The improved performances are expected to allow THz lasing at room temperature.

We propose an engineering of the optical properties of GaAs/AlGaAs quantum wells using AlAs and InAs monolayer insertions. A quantitative study of the effects of the monolayer position and the well thickness on the interband and intersubband transitions, based on the extended-basis sp3d5s* tight-binding model, is presented. The effect of insertion on the interband transitions is compared with existing experimental data. As for intersubband transitions, we show that in a GaAs/AlGaAs quantum well including two AlAs and one InAs insertions, a three level {e1 , e2 , e3 } system where the transition energy e3-e2 is lower and the transition energy e2-e1 larger than the longitudinal optical phonon energy (36 meV) can be engineered together with a e3-e2 transition energy widely tunable through the TeraHertz range.

We examine the possibility of intrinsic interface states bound to the plane of In-Sb chemical bonds at InAs/AlSb interfaces. Careful parameterization of the bulk materials in the frame of the extended basis spds^* tight-binding model and recent progress in predictions of band offsets severely limit the span of tight-binding parameters describing this system. We find that a heavy-hole like interface state bound to the plane of In-Sb bonds exists for a large range of values of the InSb/InAs band offset.

CdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well defined quantum confinement. Due to large dielectric contrast between the semiconductor and its ligand environment, interaction between carriers and their dielectric images strongly renormalize bare single particle states. We discuss the electronic properties of this original system in an advanced tight-binding model, and show that Coulomb interactions, including self-energy corrections and enhanced electron-hole interaction, lead to exciton binding energies up to several hundred meVs.

A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of the tight-binding Hamiltonian. Bloch functions obtained for zinc-blende semiconductors in the extended-basis spds* tight-binding model demonstrate very good agreement with first-principles wavefunctions. We apply this method to the calculation of electron-hole exchange interaction, and obtain the dispersion of excitonic fine structure of bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from post-processing single particle wavefunctions within the tight-binding theory.

Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI as material model and demonstrate the optical process is governed by three active Bloch states at the {\Gamma} point of the reduced Brillouin zone with a reverse ordering compared to tetrahedrally bonded semiconductors. Giant spin-orbit coupling effects and optical activities are subsequently inferred from symmetry analysis., Comment: 17 pages, 6 figures

Using an advanced tight-binding approach, we estimate the anisotropy of the tunnel transmission associated with the rotation of the 5/2 spin of a single Mn atom forming an acceptor state in GaAs and located near an AlGaAs tunnel barrier. Significant anisotropies in both in-plane and out-of-plane geometries are found, resulting from the combination of the large spin-orbit coupling associated with the p-d exchange interaction, cubic anisotropy of heavy-hole dispersion and the low C2v symmetry of the chemical bonds., Comment: 4 pages, 3 figures

We prove that scanning tunneling microscopy (STM) images of sub-surface Mn atoms in GaAs are formed by hybridization of the impurity state with intrinsic surface states. They cannot be interpreted in terms of bulk-impurity wavefunction imaging. High atomic resolution images obtained using a low-temperature apparatus are compared with advanced, parameter-free tight-binding simulations accounting for both the buckled (110) surface and vacuum electronic properties.

Effect of electric field on spin splitting in SiGe quantum wells (QWs) has been studied theoretically. Microscopical calculations of valley and spin splittings are performed in the effective $sp^3d^5s^*$ tight-binding model. The splittings oscillate as a function of the QW width due to inter-valley reflection of the electron wave off the interfaces. In accordance with the symmetry considerations additional electric-field-induced terms appear in the electron spin-dependent Hamiltonian. The oscillations of splitting are suppressed in rather low electric fields. The tight-binding calculations have been analyzed by using the envelope function approach extended to asymmetrical QWs., Comment: 8 pages, 3 figures

The deformation potentials of cubic semiconductors are re-examined from the point of view of the extended-basis $sp^3d^5s^*$ tight-binding model. Previous parametrizations had failed to account properly for trigonal deformations, even leading to incorrect sign of the acoustic component of the shear deformation potential {\it d}. The strain-induced shifts and splittings of the on-site energies of the p- and d-orbitals are shown to play a prominent role in obtaining satisfactory values of deformation potentials both at the zone center and zone extrema. The present approach results in excellent agreement with available experimental data and ab-initio calculations., Comment: 1 Figure

The free-carrier screening of macroscopic polarization fields in wurtzite GaN/InGaN quantum wells lasers is investigated via a self-consistent tight-binding approach. We show that the high carrier concentrations found experimentally in nitride laser structures effectively screen the built-in spontaneous and piezoelectric polarization fields, thus inducing a ``field-free'' band profile. Our results explain some heretofore puzzling experimental data on nitride lasers, such as the unusually high lasing excitation thresholds and emission blue-shifts for increasing excitation levels., Comment: RevTeX 4 pages, 4 figures