A. Dkhissi

Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation

We apply our recently developed approach, combining advanced ab initio density functional theory (DFT) methods with a probabilistic kinetic Monte Carlo (KMC) scheme, to quantify the properties of mesoscopic size systems operating in real experimental conditions. The application concerns the investigation of the atomic layer deposition (ALD) of HfO2 film growth on Si(100) surface. We show that the proposed models offer guidance in the optimization of the experimental deposition processes, in terms of OH density on the substrate, optimal growth temperature, pulse durations, and finally growth kinetics.

A MEMS-based solid propellant microthruster array for space and military applications

Since combustion is an easy way to achieve large quantities of energy from a small volume, we developed a MEMS based solid propellant microthruster array for small spacecraft and micro-air-vehicle applications. A thruster is composed of a fuel chamber layer, a top-side igniter with a micromachined nozzle in the same silicon layer. Layers are assembled by adhesive bonding to give final MEMS array. The thrust force is generated by the combustion of propellant stored in a few millimeter cube chamber. The micro-igniter is a polysilicon resistor deposited on a low stress SiO2/SiNx thin membrane to ensure a good heat transfer to the propellant and thus a low electric power consumption. A large range of thrust force is obtained simply by varying chamber and nozzle geometry parameters in one step of Deep Reactive Ion Etching (DRIE). Experimental tests of ignition and combustion employing home made (DB+x% BP) propellant composed of a Double-Base and Black-Powder. A temperature of 250 therefore degrees C, enough to propellant initiation, is reached for 40 mW of electric power. A combustion rate of about 3.4 mm/s is measured for DB+20% BP propellant and thrust ranges between 0.1 and 3,5 mN are obtained for BP ratio between 10% and 30% using a microthruster of 100 mu m of throat wide.

Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation

Density functional theory calculations are used to identify preferential sites for oxygen adsorption on SiGe. It is shown that Ge atoms hinder O incorporation in their vicinity. Additionally, the silanone structure, known to be the key intermediate prior to silicon dioxide formation, is shown to be not favorable when close to a Ge site on the surface.

Structural and electronic properties of doped oligothiophenes in the presence of p‑toluenesulfonate acids

We investigate the geometric and electronic structure of singly oxidized oligothiophenes in the presence of the counterion named p-toluenesulfonate acid (p-TSA) by performing ab initio density functional theory calculations using Becke-Half-and-Half-Lee-Yang-and-Parr hybrid functional on chains of up to 12 thiophene rings. Different possibilities of positioning the counterion along the conjugated chain are studied. The calculations indicate that the side orientation is the most stable structure of pTh/p-TSA complex. Further, the influence of the counterion on the charge distribution and structural geometry of charged oligothiophenes is also investigated. In the last part of the work, the solid-state packing effects are considered by studying the stacking of two conjugated chains in the presence of two counterions. Our results are consistent with several experimental observations on similar conjugated polymers.

Atomic Scale Modeling of ZrO 2 and HfO 2 Atomic Layer Deposition on Silicon: Linking Density Functional Theory and Kinetic Monte Carlo

The present paper establishes some required elements from both Quantum calculations and Kinetic Monte Carlo Modeling to perform full atomic scale simulations of Zirconia and Hafnia Atomic Layer Deposition (ALD) on Silicon technology process. In this view, we present quantum cluster calculations that investigate reaction pathways being part of the chemical reactions taking place at the different stages of the ALD growth. In particular, we detail ongoing research effort on the hydrolysis of adsorbed HfCl 3 and ZrCl 3 on ultra-thin SiO 2 . At very low water dose, the hydrolysis appears to be un-favourable. The complete reaction pathways with their associated activation barrier are detailed. We then show that actual available mechanisms emanating from quantum calculations are not sufficient to give a coherent picture of the layer structuring through a Kinetic Monte Carlo technique with the hope of giving new directions for further quantum studies.