Non-linear electro-elastic coupling in non-centrosymmetric materials

International audienceWe propose an extended symmetry-based thermodynamical model of third-order electro-elastic coupling. The entanglement of electrostriction non-linear piezoelectricity and other non-linear phenomena, is studied in details at the same level of theory. Symmetry properties of materials and nanostructures are taken into account. Density Functional Theory (DFT) is used to calculate the complete set of linear and non-linear coefficients. Electrostriction dominates for nitride compounds in the Würtzite structure, but non-linear elasticity and piezoelectricity must be taken into account for strain and electric field evaluation

Atomistic calculations of Ga(NAsP)/GaP(N) quantum wells on silicon substrate: Band structure and optical gain

International audienceBand structure calculations of strained Ga(NAsP) quantum wells are performed within the framework of the extended-basis sp3d5s* tight-binding model. The nitrogen contribution is taken into account by introducing an additional sN orbital into the tight-binding basis. Biaxial strain effects on the band alignment of bulk Ga(NAsP) is studied for the ultra-diluted regime. We demonstrate a good agreement with experimental data both for transition energies and optical gain in Ga(NAsP) quantum wells. The effect of N incorporation in the laser active areas is simulated

First-principles density functional theory study of strained wurtzite InP and InAs

International audienceWe report on semilocal and hybrid density functional theory study of strained wurtzite crystals of InAs and InP. The crystal-field splitting has a large and nonlinear dependence on strain for both crystals. Moreover, the study of the electronic deformation potentials reveals that the well-known quasi-cubic approximation fails to reproduce the electronic features of the non-ideal c/a ratio. This theoretical study is of crucial importance for the simulation of self-assembled InAs/InP nanowires

Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations

International audienceDensity Functional Theory is used to study the vibrational properties of 2H-PbI2 semiconductor. The Born charge tensors are determined. Calculated phonon frequencies at the Brillouin zone center are compared to Raman scattering and IR absorption measurements. The computed Raman spectra show a good agreement with available experimental data. The simulated phonon dispersion curves are compared with triple-axis neutron scattering measurements

Optical properties of ultrathin InAs quantum-well-heterostructures

International audienceBand structure calculations of complete InAs monolayer in AlGaAs/GaAs quantum wells are performed within the framework of the extended-basis sp3d5s* tight-binding model. We show that the optical properties can be tuned from the quantum well energy below the GaAs band-gap depending on the well thickness and the position of the probe. The results are supported by differential reflectivity measurements and represent a concept for optoelectronic devices with an operation wavelength widely tuneable around 850 nm employing GaAs process technology

30-band k.p method for quantum semiconductor heterostructures

International audienceWe illustrate how the linear combination of zone center bulk bands combined with the full-zone k*p method can be used to accurately compute the electronic states in semiconductor nanostructures. To this end we consider a recently developed 30-band model which carefully reproduces atomistic calculations and experimental results of bulk semiconductors. The present approach is particularly suited both for short-period superlattices and large nanostructures where a three-dimensional electronic structure is required. This is illustrated by investigating ultrathin GaAs/ AlAs superlattices

Theoretical study of optical properties of anti phase domains in GaP

International audienceIII-V/Si heterostructures are currently investigated for silicon photonics and solar energy conversion. In particular, dilute nitride alloy GaAsPN grown on a GaP/Si platform exhibits lattice match with Si and an optimal band gap configuration for tandem solar cell devices. However, monolithic "coherent" growth of the GaP thin layer on Si suffers from the nucleation of extended structural defects, which can hamper device operation as well as the GaP/Si interface level and through their propagation inside the overall heterostructure. However, the effect of such structural defects on optical and transport properties is actually not well understood in details. In this letter, we investigate the anti phase domains defect (also called inversion domains) by means of ab initio calculations giving insights into the alteration of optical and transport properties of GaP due to the defective GaP/Si interface

Tight-binding calculations of image charge effects in colloidal nanoscale platelets of CdSe

International audienceCdSe nanoplatelets show perfectly quantized thicknesses of few monolayers. They present a situation of extreme, yet well de ned quantum con nement. 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

1.26 μ\mum intersubband transitions in In0.3_{0.3}Ga0.7_{0.7}As/AlAs quantum wells

We observed room-temperature intersubband transitions at 1.26 microns in n-doped type-II In$_{0.3}$Ga$_{0.7}$As/AlAs strained quantum wells. An improved tight-binding model was used to optimize the structure parameters in order to obtain the shortest wavelength intersubband transition ever achieved in a semiconductor system. The corresponding transitions occur between the first confined electronic levels of the well following mid-infrared optical pumping of electrons from the barrier X-valley into the well ground state.Comment: To appear in Applied Physics Letter