I am a theoretical physicist working in the simulation of optical properties of nanostructured materials with applications in nanoscale devices for optoelectronics. I focus on 2D-materials such as graphene and the semiconductor MoS2. I use density functional theory and I am member of the developers team of the code Yambo (many-body perturbation theory). I have also expertise in empirical models, such as the tight-binding method, developing my own software.
Currently I am modelling ultrafast spectroscopy in 2D-materials from a first-principles approach. I have initiated this research line in the group of Prof. Ludger Wirtz at the Univ. of Luxembourg. Many of the current simulations are based on empirical models and they lack of the predictive power of first-principles methods. We want to take the next step by implementing non-equilibrium dynamics from a first-principles approach. We will trace carrier dynamics, from the creation of electron-hole pairs by a photon until the radiative recombination of excitons, taking into account all intermediate scattering processes. Expected outcomes are the transient reflectivity and the time-dependent photoluminescence spectra of 2D-materials. We aim to explain: scattering mechanisms of excitons in MoS2, the hot electron cooling in graphene and the valley physics in MoS2.
In this website you will find information of my research projects, programming and other activities. For any question or suggestion e-mail me to alejandro.molina at uv.es.