Carbon Nanohoops: Multiple Molecular Templates for Exploring Spectroscopic, Electronic, and Thermoelectric Properties.

Abstract

A combination of density functional theory (DFT) methods and quantum transport theory (QTT) has been used to investigate the spectroscopic, electronic, and thermoelectric properties of carbon nanohoop molecules with different molecular templates. The connectivity type, along with inherent strain, impacts the transport behavior and creates a destructive quantum interference (DQI), which proves itself to be a powerful strategy to enhance the thermoelectric properties of these molecules, making them promising candidates for thermoelectric applications.