Comparative study of SiO2, Si3N4 and TiO2 thin films as passivation layers for quantum cascade lasers.

The aim of this article is to determine the best dielectric between SiO2, Si3N4 and TiO2 for quantum cascade laser (QCL) passivation layers depending on the operation wavelength. It relies on both Mueller ellipsometry measurement to accurately determine the optical constants (the refractive index n and the extinction coefficient k) of the three dielectrics, and optical simulations to determine the mode overlap with the dielectric and furthermore the modal losses in the passivation layer. The impact of dielectric thermal conductivities are taken into account and shown to be not critical on the laser performances.

Impact of interface roughness distributions on the operation of quantum cascade lasers.

We study the impact of interface roughness on the operation of mid-IR and THz quantum cascade lasers. Particular emphasis is given towards the differences between the Gaussian and exponential roughness distribution functions, for which we present results from simulation packages based on nonequilibrium Green's functions and density matrices. The Gaussian distribution suppresses scattering at high momentum transfer which enhances the lifetime of the upper laser level in mid-IR lasers. For THz lasers, a broader range of scattering transitions is of relevance, which is sensitive to the entire profile of the interface fluctuations. Furthermore we discuss the implementation of interface roughness within a two band model.

Effects of localization of the semicore density on the physical properties of transition and noble metals.

We use density functional theory to study the density of the 3sp semicore states in transition and noble metals. The first objective is to understand how semicore states influence cohesive properties which mainly depend on the valence density. We define a localization radius for the semicore density which is found to be a crucial parameter and to heavily influence the cohesive properties. The localization radius is found to be controlled by the occupation numbers of the 3d states. This offers the possibility of setting criteria for the construction of accurate large core pseudopotentials freezing the semicore states, and to a posteriori control the use of large core pseudopotentials in the modeling. We illustrate our findings with the examples of copper and titanium.