Journal
PHYSICAL REVIEW B
Volume 90, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.085115
Keywords
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Funding
- Office of Naval Research [N0001413IP20091]
- Laboratory Directed Research and Development Program at Sandia National Laboratories
- United States Department of Energy [DEAC01-94-AL85000]
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Topological insulators are of interest for many applications in electronics and optoelectronics, but harnessing their unique properties requires detailed understanding and control of charge injection at electrical contacts. Here we present large-scale ab initio calculations of the electronic properties of Au, Ni, Pt, Pd, and graphene contacts to Bi2Se3. We show that regardless of the metal, the Fermi level is located in the conduction band, leading to n-type Ohmic contact to the first quintuplet. Furthermore, we find strong charge transfer and band bending in the first few quintuplets, with no Schottky barrier for charge injection even when the topological insulator is undoped. Our calculations indicate that Au and graphene leave the spin-momentum locking mostly unaltered, but on the other hand, Ni, Pd, and Pt strongly hybridize with Bi2Se3 and relax spin-momentum locking. Our results indicate that judicious choice of the contact metal is essential to reveal the unique surface features of topological insulators.
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