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.
@article{arxiv.1708.05369,
title = {Exploring Low Internal Reorganization Energies for Silicene Nanoclusters},
author = {Ricardo Pablo-Pedro and Hector Lopez-Rios and Jose-L Mendoza-Cortes and Jing Kong and Serguei Fomine and Troy Van Voorhis and Mildred S. Dresselhaus},
journal= {arXiv preprint arXiv:1708.05369},
year = {2018}
}