ABSTRACT
The research of new materials to complement or replace traditional
bulk semiconductors for photonic and photovoltaic applications
is a very active field. Suitable candidates to carry this task are
represented by silicon nanocrystals. Thesematerials present unique
chemical and physical properties which are intrinsically associated
with their low dimensionality and with the quantum confinement
effect. Despite their great relevance, full comprehension of these
properties is still lacking and many fundamental issues need
deep investigation. In this context the role of theoretical modeling
and simulations is extraordinarily important. It is a widespread
belief among the nanoscience research community that ab initio
approaches constitute a unique and very powerful instrument to
control and design the properties of novel materials and devices
with an accuracy that complements experimental observations.
Here we present density-functional and many-body perturbation
theory calculations that have been carried out in these last years
in our group in order to study the structural, electronic, optical,
and transport properties of such nanocrystals, showing that many
experimental results can be simulated and understood through
theoretical studies.
