Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

TL;DR

This study uses first-principles calculations to explore how encapsulating charge dopants like Cesium and Iodine in carbon nanotubes alters their electronic structures, revealing donor and acceptor states and spatial oscillations.

Contribution

It provides the first detailed theoretical analysis of how encapsulated charge dopants modify the electronic properties of carbon nanotubes.

Findings

Cesium donates electrons, creating donor-like states below conduction bands.

Iodine accepts electrons, forming acceptor-like states above valence bands.

Encapsulated Cesium causes spatial oscillations in the density of states near the Fermi level.

Abstract

We present the first-principles study of effects of the charge dopants such as Cesium and Iodine encapsulated on the electronic structure of carbon nanotubes. An encapsulated cesium atom donates an electron to the nanotube and produces donor-like states below the conduction bands. In contrast, an iodine trimer (I$_{3}$) accepts an electron from the nanotube and produces an acceptor-like state above the valance band maximum. We find that a Cs atom inside a metallic armchair carbon nanotube gives rise to spatial oscillations of the density of states near the Fermi level.