Solar cell simulations based on ab initio methods

Solar cell simulations have become an essential tool for the design of more efficient types of photovoltaic devices. However, it is not widely known that in principle, the simulation of a solar cell can be done entirely on a computer, starting from a fundamental atomistic level and ending up with an accurate prediction of the J-V characteristics of the final device. We will illustrate the use of ab initio methods to study fundamental light-matter interactions, and we will point out how to combine these methods with simple model approaches and state-of-the-art device simulations to obtain powerful numerical tools that may be used alongside experimental studies. Being work in progress, the suggested approaches are marked by a variety of open technical problems, but they also provide interesting new opportunities to develop more accurate types of solar cell device simulations.