Electronic and optical gap renormalization in carbon nanotubes near a metallic surface

TL;DR

This study investigates how proximity to a metallic surface affects the electronic and optical properties of carbon nanotubes, revealing significant renormalization effects that are explained by a simple electrostatic model.

Contribution

It introduces a new embedding approach within GW and Bethe-Salpeter methods to study quasiparticle and excitonic renormalization in CNTs near metallic surfaces.

Findings

Quasiparticle bandgap renormalization scales as -1/(2h_a).

Exciton binding energy decreases by up to 75% near the surface.

Small changes in optical gap due to compensation effects.

Abstract

Renormalization of quasiparticles and excitons in carbon nanotubes (CNTs) near a metallic surface has been studied within a many-body formalism using an embedding approach newly implemented in the GW and Bethe-Salpeter methods. The quasiparticle bandgap renormalization in semiconducting CNTs is found to scale as -1/(2h_a), with h_a the apparent nanotube height, and it can exceed half an eV. Also, the binding energy of excitons is reduced dramatically -by as much as 75%- near the surface. Compensation between quasiparticle and excitonic effects results in small changes in the optical gap. The important role played by the nanotube screening response in establishing these effects is emphasized and a simple electrostatic model with no adjustable parameters explains the results of state-of-the-art calculations and generalizes them to a large variety of CNTs.