QuantumWise will be at the EMA 2017 conference, where Anders Blom will give a talk.
The conference takes place in Orlando, Florida, on January 18-20, and Anders' talk takes place on Thursday, January 19 at 12.00 PM in session S10.
You can find the full conference details here.
Abstract:
"Realistic Atomistic Modeling of Surfaces and Interfaces"
"The understanding of interfaces at the microscopic level is still very limited, since direct observations of its electronic properties are impossible. Interfaces (and surfaces) also constitute a challenge for simulations, since standard atomic-scale approaches are limited to periodic, undoped systems in equilibrium, and continuum models cannot capture the detailed interface chemistry. We will present an efficient atomistic simulation approach to resolve these issues. Utilizing non-equilibrium Green’s function (NEGF) techniques in combination with density-functional theory (DFT), it is possible to correctly describe not only single interfaces, but also free surfaces. The method can be applied to metal (M)/semiconductor (S) interfaces, as well as S/S or M/M ones, e.g. between different materials or grain orientations. It can also be applied to ultrathin layers embedded between bulk materials. A finite bias can be applied, making it possible to compute I-V curves and Schottky barriers, naturally taking into account both thermionic emission and tunneling, and effects like semiconductor doping, impurities, vacancies, etc. Several examples in systems relevant for solar cells, semiconductors, batteries, catalysis, and other applications areas, will be shown, and the results will be compared with approaches typically used in the literature, which will be shown to not only often be wrong, but also more computationally demanding."
