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Topological insulators are of interest for many applications in electronicsand optoelectronics, but harnessing their unique properties requires detailedunderstanding and control of charge injection at electrical contacts. Here wepresent large-scale ab initio calculations of the electronic properties of Au,Ni, Pt, Pd, and graphene contacts to Bi2Se3. We show that regardless of themetal, the Fermi level is located in the conduction band, leading to n-typeOhmic contact to the first quintuplet. Furthermore, we find strong chargetransfer and band-bending in the first few quintuplets, with no Schottkybarrier for charge injection even when the topoplogical insulator is undoped.Our calculations indicate that Au and graphene leave the spin-momentum lockingmostly unaltered, but on the other hand, Ni, Pd, and Pt strongly hybridize withBi2Se3 and relax spin-momentum locking. Our results indicate that judiciouschoice of the contact metal is essential to reveal the unique surface featuresof topological insulators.

Fermi-Level Pinning, Charge Transfer, and Relaxation of Spin-Momentum Locking at Metal Contacts to Topological Insulators