## Abstract

The effects of surface modification on the topological surface states in Bi _{2}Se _{3} have been studied using first-principles calculations. Although surface modification cannot change the topological order, however, the spin polarization, dispersion of topological surface bands and the position of Dirac points are altered. All the studied surface modifications can push Dirac cone upwards effectively. Bi-capped surface can attract the quantum well states into bulk band gap, forming new Dirac cone at M̄ point. Both Bi-capped and Se-removed surface can slightly enhance spin polarization of topological surface states, while flatten the energy dispersion of the topological surface bands above Dirac point.

Original language | English |
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Pages (from-to) | 768-772 |

Number of pages | 5 |

Journal | Physics Letters, Section A: General, Atomic and Solid State Physics |

Volume | 376 |

Issue number | 5 |

DOIs | |

State | Published - 16 Jan 2012 |

Externally published | Yes |

## Keywords

- Bi Se
- First principles
- Surface modification
- Topological surface states

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