Calculation of the local optoelectronic properties of nanostructured silicon

Abstract

We combine model potential molecular dynamics and tight-binding electronic structure calculations into an order $\mathcal{O}(N)$ theoretical framework to investigate finite-temperature optoelectronic and structural properties of large-scale (${10}^{5}$ atoms) amorphous-crystalline systems. We prove that the optical absorption is not affected by electron confinement and it varies almost linearly with the crystallinity of the system.