Surface reconstruction and band bending in hydrogen-adsorbed Bi 2Se 3 topological insulator

Kyu Won Lee, Cheol Eui Lee

Research output: Contribution to journalArticlepeer-review


We have investigated the effects of hydrogen adsorption on the Bi 2Se 3 topological insulator by using the density functional theory calculations. We found that hydrogen adsorption on the surface leads to surface reconstruction to reduce the band bending effect. Contrasting to a previous report that hydrogen adsorption transforms the single Dirac cone at the Brillouin zone center into three Dirac cones at the zone boundary, the Dirac cones at the zone center corresponding to the topological surface states were confirmed to be robust against the hydrogen adsorption and surface reconstruction. Hydrogen adsorption induces a Rashba-like spin-splitting of the topological surface state, and can introduce Rashba-like quantum well states within the bulk gap, which can be attributed to a semiconductor-like band bending at an interface.

Original languageEnglish
Article number14504
JournalScientific reports
Issue number1
Publication statusPublished - 2020 Dec 1

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation of Korea (Project No. 2019R1A2C1002076 and BK21PLUS-Initiative for Creative and independent Scientists).

Publisher Copyright:
© 2020, The Author(s).

ASJC Scopus subject areas

  • General


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