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QuantumWise will be at the E-MRS Spring Meeting in Strasbourg, France on May 22-26, where Umberto Martinez will give a talk.
The talk will take place on May 23 at 16:05 in Symposium W (Num. W.8.3). The abstract is below.
"Resume : Here we introduce an atomistic approach based on density functional theory and non-equilibrium Green’s function, which includes all the relevant ingredients required to model realistic metal-semiconductor interfaces and allows for a direct comparison between theory and experiments via I -V bias curve simulations. We apply this method to characterize an Ag/Si interface relevant for photovoltaic applications and study the rectifying-to-Ohmic transition as a function of the semiconductor doping. We also demonstrate that the standard “activation energy” method for the analysis of I -V bias data might be inaccurate for nonideal interfaces as it neglects electron tunneling, and that finite-size atomistic models have problems in describing these interfaces in the presence of doping due to a poor representation of space-charge effects. Finally, we will describe a novel surface Green’s function (SGF) method where the surface is described as a true semi-infinite system and present a number of examples to illustrate how the SGF method gives a number of benefits compared to the slab approach as well as enables new type of studies."