Development of an atomistic/continous simulation tool for nanoelectronic devices

The simulation of novel optoelectronic devices is a great challenge for the engineering community. The enoromous progress in device fabrication technology allowed such a massive downscaling that geometrical feature in the nanoscale play a crucial role. Furthermore we have a great effort in exploring alternative solutions respect to more traditional semiconductor devices. It involves molecular electronic, semiconductive polymers, self-assembled structures, quasi-one dimensional and two dimensional materials. In such scenario it's crucial to develop modular simulation tools able to connect different physical models on different length scales. Quantum effect play an important role and we need to take them into account, avoiding anyway an explosion of the computational complexity. Thus it's needed to go in the direction of a multiscale approach, which is already applied with success in mechanical science. The goal of this work is to include atomistic description and atomistic models in TiberCAD, a Technology CAD code for simulation of optoelectronic devices which can rely on excellent instruments for interfacing different models in a multyphisics/multiscale environment. Atomistic models for the calculation of strain, structure geometry and electronic states have been included. A novel technique for describing quantum transport with an efficient algorithm is also presented. These work wants to push TiberCAD to be a reference tool for calculation of complex optoeletronic devices at the nanoscale.