Competing Gap Opening Mechanisms of Monolayer Graphene and Graphene Nanoribbons on Strong Topological Insulators

• Published in: Nano letters Vol. 17; no. 7; pp. 4013 - 4018
• Main Authors: Lin, Zhuonan, Qin, Wei, Zeng, Jiang, Chen, Wei, Cui, Ping, Cho, Jun-Hyung, Qiao, Zhenhua, Zhang, Zhenyu
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.07.2017
• Subjects: First-principles calculations; Kekulé distortions; graphene nanoribbons; gap opening; graphene; Kekulé distortions
• ISSN: 1530-6984; 1530-6992
• DOI: 10.1021/acs.nanolett.6b05354

Graphene is a promising material for designing next-generation electronic and valleytronic devices, which often demand the opening of a bandgap in the otherwise gapless pristine graphene. To date, several conceptually different mechanisms have been extensively exploited to induce bandgaps in graphene, including spin–orbit coupling and inversion symmetry breaking for monolayer graphene, and quantum confinement for graphene nanoribbons (GNRs). Here, we present a multiscale study of the competing gap opening mechanisms in a graphene overlayer and GNRs proximity-coupled to topological insulators (TIs). We obtain sizable graphene bandgaps even without inversion symmetry breaking and identify the Kekulé lattice distortions caused by the TI substrates to be the dominant gap opening mechanism. Furthermore, Kekulé distorted armchair GNRs display intriguing nonmonotonous gap dependence on the nanoribbon width, resulting from the coexistence of quantum confinement, edge passivation, and Kekulé distortions. The present study offers viable new approaches for tunable bandgap engineering in graphene and GNRs.