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Strain and screening: Optical properties of a small-diameter carbon nanotube from first principles

: Wagner, C.; Schuster, J.; Schleife, A.


Physical Review. B 99 (2019), Nr.7, Art. 075140
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
Fraunhofer ENAS ()

Carbon nanotubes (CNTs) are a one-dimensional material system with intriguing physical properties that lead to emerging applications. While CNTs are unusually strain resistant compared to bulk materials, their optical-absorption spectrum is highly strain dependent. It is an open question, as to what extent this is attributed to strain-dependent (i) electronic single-particle transitions, (ii) dielectric screening, or (iii) atomic geometries including CNT radii. We use cutting-edge theoretical spectroscopy to explain strain-dependent electronic structure and optical properties of an (8,0) CNT. Quasiparticle effects are taken into account using Hedin's GW approximation and excitonic effects are described by solving a Bethe-Salpeter-equation for the optical polarization function. This accurate first-principles approach allows us to identify an influence of strain on screening of the Coulomb electron-electron interaction and to quantify the impact on electronic structure and optical absorption of one-dimensional systems. We interpret our thoroughly converged results using an existing scaling relation and extend the use of this relation to strained CNTs. We show that it captures optical absorption with satisfactory accuracy, as long as screening, quasiparticle gap, and effective electron and hole masses of the strained CNT are known.