Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

TL;DR

This study uses DFT calculations to identify silicene nanoclusters with low internal reorganization energies and high electron affinities, highlighting their potential for n-type electronic applications.

Contribution

It predicts small reorganization energies in hydrogen-passivated silicene nanoclusters, proposing their use in advanced electronic and spinctronic devices.

Findings

H-SiNCs have large electron affinities.

H-SiNCs exhibit highly stabilized anionic states.

Size tuning of H-SiNCs can optimize electronic properties.

Abstract

High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron affinities and highly stabilized anionic states, indicating their potential as n-type materials. Our findings suggest that fine-tuning the size of H-SiNCs along the zigzag and armchair directions may permit the design of novel n-type electronic materials and spinctronics devices that incorporate both high electron affinities and very low internal reorganization energies.