SurfaceScience21 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 108: Poster Session VIII: Poster to Mini-Symposium: Frontiers of electronic-structure theory V
O 108.1: Poster
Donnerstag, 4. März 2021, 13:30–15:30, P
Electron-phonon band gap renormalization in graphene nanoribbons — •Rodrigo Menchón1 and Aran Garcia-Lekue1,2 — 1Donostia International Physics Center (DIPC), San Sebastian, Spain — 2Ikerbasque, Basque Foundation for Science, Bilbao, Spain
During the last decade, on-surface synthesis techniques have paved the way to the creation of atomically precise carbon-based nanostructures, e.g. 1D stripes referred to as graphene nanoribbons (GNRs).[1] Alongside these experimental advancements, first-principle simulations have been pivotal for understanding and predicting the electronic properties of GNRs. In particular, GNRs with so-called armchair edges are specially well-studied due to their semiconductor character.[2,3] This makes them very promising for electronic applications, and, at the same time, demands a high quality description of their semiconducting gap. Within this scenario, it would be interesting to address electron-phonon induced energy renormalization effects and their dependance upon temperature.[4] In this work, starting from Density Functional Theory simulations the electron self-energies and the band gap renormalization of armchair GNRs resulting from the electron-phonon interactions are determined. Our method might be extended to other semiconducting families of GNRs, 0D systems (e.g. carbon macromolecules) or 2D materials (e.g. nanoporous graphene).
References: [1] S. Clair et al., Chem. Rev. 2019, 119, 7, 4717 (2019). [2] L. Talirz et al., Adv. Mater. 2016, 28, 6222 (2016). [3] J. Lawrence et al., ACS Nano 2020, 14, 4, 4499 (2020). [4] F. Brown-Altvater et al., Phys. Rev. B 101, 165102 (2020).