Affiliation:
1. Département de génie physique Polytechnique Montréal Montréal H3T 1J4 Canada
Abstract
AbstractWe utilize density functional theory to explore dicarbonitrile‐polyphenyl networks overlaid on graphene as a method for manipulating the density of Li atoms in a specific assembly pattern. Ab initio molecular dynamics calculations affirm the thermal stability of the introduced systems. We scrutinized the electronic structure and optical properties of the resultant systems, illustrating a systematic modulation of optical characteristics. Our results suggest that the optical excitation frequencies of (Li‐dicarbonitrile‐polyphenyl)/G can be efficiently tuned by systematically adjusting the density of Li atoms on graphene.
Subject
Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability