Ing. Matúš Kaintz

Diamond-based compounds are ideal materials to build nanoengineered devices with wide applicability in nanophotonics, optomechanics, photovoltaics and electronics, where tuning the width and the character of the electronic band gap is paramount. While the available information is focused on specific aspects of the material preparation and response, a general understanding of how the entangled geometric and electronic properties determine the characteristics of the band gap is missing. The present work aims to tackle this challenge by means of first principle simulations. We show that specific charge distributions in the ion environment determine the width of the band gap; in order to control it, we suggest how to select suitable dopant atomic types and how to impose specific structural deformations. We also propose different routes to switch the character of the band gap from indirect to direct. The results pave new avenues aimed to design diamond-based nanostructured materials with targeted optical and electronic properties. The outcomes of the present work are general and can therefore be promptly applied to the study of optical and electronic materials irrespective of their chemical composition and atomic topology.