Optical absorption and emission of silicon nanocrystals: From single to collective response

TL;DR

This paper presents a theoretical approach to model the optical absorption and emission of silicon nanocrystals by summing individual responses, accurately matching experimental spectra without parameter tuning.

Contribution

It introduces a method to predict ensemble optical properties of silicon nanocrystals using ab-initio calculations of single NCs, accounting for size and oxidation variations.

Findings

Model accurately reproduces experimental spectra

Sum of single NC responses matches ensemble behavior

Method can be adapted to fit experimental data

Abstract

We report on the possibility of describing the absorption and emission characteristics of an ensemble of silicon nanocrystals (NCs) with realistic distributions in the NC size, by the sum of the reponses of the single NCs. The individual NC responses are evaluated by means of ab-initio theoretical calculations and the summation is performed by taking into account the trend of the optical properties as a function of NC size and oxidation degree. The comparison with experimental results shows a nice matching of the spectra, also without any tuning of the parameters. Finally, the possibility of adapting the model in order to reproduce the experimental data is explored and discussed.