Determining the Structure-Property Relationships of Quasi-Two-Dimensional Semiconductor Nanoplatelets.

ABSTRACT: We report a theoretical study of CdSe nanoplatelets aimed at identifying the main factors determining their photophysical properties. Using atomic configurations optimized with density functional theory calculations, we computed quasiparticle and exciton binding energies of nanoplatelets with two to seven monolayers. We employed many body perturbation theory at the GW level and solved the Bethe-Salpeter equation to obtain absorption spectra and excitonic properties. Our results, which agree well with recent experiments, were then used to design a model that allows us to disentangle the effects of quantum confinement, strain induced by passivating ligands, and dielectric environment on the electronic properties of nanoplatelets. We found that, for the model to accurately reproduce our first

SUBMITTER: Greenwood AR 

PROVIDER: S-EPMC10788900 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature