Fermi-level pinning, charge transfer, and relaxation of spin-momentum locking at metal contacts to topological insulators

Spataru, Catalin D.; Léonard, François

doi:10.1103/PhysRevB.90.085115

Fermi-level pinning, charge transfer, and relaxation of spin-momentum locking at metal contacts to topological insulators

Journal Article · Wed Aug 13 00:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.085115· OSTI ID:1146010

Spataru, Catalin D. ^[1]; Léonard, François ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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 topoplogical 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. In conclusion, our results indicate that judicious choice of the contact metal is essential to reveal the unique surface features of topological insulators.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1146010

Alternate ID(s):: OSTI ID: 1179988

Report Number(s):: SAND2014--4426J; 519438

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 8 Vol. 90; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (47)

Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Insulating Behavior in Ultrathin Bismuth Selenide Field Effect Transistors Cho, Sungjae; Butch, Nicholas P.; Paglione, Johnpierre Nano Letters, Vol. 11, Issue 5 https://doi.org/10.1021/nl200017f	journal	May 2011
Gate-Controlled Surface Conduction in Na-Doped Bi ₂ Te ₃ Topological Insulator Nanoplates Wang, Yong; Xiu, Faxian; Cheng, Lina Nano Letters, Vol. 12, Issue 3 https://doi.org/10.1021/nl202920p	journal	February 2012
Emergent quantum confinement at topological insulator surfaces Bahramy, M. S.; King, P. D. C.; de la Torre, A. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2162	journal	January 2012
Spintronics and pseudospintronics in graphene and topological insulators Pesin, Dmytro; MacDonald, Allan H. Nature Materials, Vol. 11, Issue 5 https://doi.org/10.1038/nmat3305	journal	April 2012
Control over topological insulator photocurrents with light polarization McIver, J. W.; Hsieh, D.; Steinberg, H. Nature Nanotechnology, Vol. 7, Issue 2, p. 96-100 https://doi.org/10.1038/nnano.2011.214	journal	December 2011
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
Observation of a large-gap topological-insulator class with a single Dirac cone on the surface Xia, Y.; Qian, D.; Hsieh, D. Nature Physics, Vol. 5, Issue 6, p. 398-402 https://doi.org/10.1038/nphys1274	journal	May 2009
A topological insulator surface under strong Coulomb, magnetic and disorder perturbations Wray, L. Andrew; Xu, Su-Yang; Xia, Yuqi Nature Physics, Vol. 7, Issue 1 https://doi.org/10.1038/nphys1838	journal	December 2010
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
The origin of the conductivity maximum in molten salts. I. Bismuth chloride Clay, Adam T.; Kuntz, Colin M.; Johnson, Keith E. The Journal of Chemical Physics, Vol. 136, Issue 12 https://doi.org/10.1063/1.3694830	journal	March 2012
Metal-supported high crystalline Bi ₂ Se ₃ quintuple layers Jeon, Jeong Heum; Jang, Won Jun; Yoon, Jong Keon Nanotechnology, Vol. 22, Issue 46 https://doi.org/10.1088/0957-4484/22/46/465602	journal	October 2011
Topological insulators Kane, Charles; Moore, Joel Physics World, Vol. 24, Issue 02 https://doi.org/10.1088/2058-7058/24/02/36	journal	February 2011
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Two-dimensional surface charge transport in topological insulators Culcer, Dimitrie; Hwang, E. H.; Stanescu, Tudor D. Physical Review B, Vol. 82, Issue 15, Article No. 155457 https://doi.org/10.1103/PhysRevB.82.155457	journal	October 2010
Bulk metals with helical surface states Bergman, Doron L.; Refael, Gil Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195417	journal	November 2010
First-principles investigations of the atomic, electronic, and thermoelectric properties of equilibrium and strained Bi 2 Se 3 and Bi 2 Te 3 including van der Waals interactions Luo, Xin; Sullivan, Michael B.; Quek, Su Ying Physical Review B, Vol. 86, Issue 18 https://doi.org/10.1103/PhysRevB.86.184111	journal	November 2012
Spin Polarization and Transport of Surface States in the Topological Insulators Bi 2 Se 3 and Bi 2 Te 3 from First Principles Yazyev, Oleg V.; Moore, Joel E.; Louie, Steven G. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266806	journal	December 2010
Photoemission Spectroscopy of Magnetic and Nonmagnetic Impurities on the Surface of the Bi 2 Se 3 Topological Insulator Valla, T.; Pan, Z. -H.; Gardner, D. Physical Review Letters, Vol. 108, Issue 11 https://doi.org/10.1103/PhysRevLett.108.117601	journal	March 2012
Photoelectron Spin-Polarization Control in the Topological Insulator Bi2Se3 Zhu, Z. -H.; Veenstra, C. N.; Zhdanovich, S. Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/PhysRevLett.112.076802	journal	February 2014
Proximity Effect in Graphene–Topological-Insulator Heterostructures Zhang, Junhua; Triola, C.; Rossi, E. Physical Review Letters, Vol. 112, Issue 9 https://doi.org/10.1103/PhysRevLett.112.096802	journal	March 2014
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Two-dimensional surface charge transport in topological insulators Culcer, Dimitrie; Hwang, E. H.; Stanescu, Tudor D. Physical Review B, Vol. 82, Issue 15, Article No. 155457 https://doi.org/10.1103/physrevb.82.155457	journal	October 2010
Bulk metals with helical surface states Bergman, Doron L.; Refael, Gil Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/physrevb.82.195417	journal	November 2010
First-principles investigations of the atomic, electronic, and thermoelectric properties of equilibrium and strained Bi 2 Se 3 and Bi 2 Te 3 including van der Waals interactions Luo, Xin; Sullivan, Michael B.; Quek, Su Ying Physical Review B, Vol. 86, Issue 18 https://doi.org/10.1103/physrevb.86.184111	journal	November 2012
Spin Polarization and Transport of Surface States in the Topological Insulators Bi 2 Se 3 and Bi 2 Te 3 from First Principles Yazyev, Oleg V.; Moore, Joel E.; Louie, Steven G. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/physrevlett.105.266806	journal	December 2010
Photoemission Spectroscopy of Magnetic and Nonmagnetic Impurities on the Surface of the Bi 2 Se 3 Topological Insulator Valla, T.; Pan, Z. -H.; Gardner, D. Physical Review Letters, Vol. 108, Issue 11 https://doi.org/10.1103/physrevlett.108.117601	journal	March 2012
Photoelectron Spin-Polarization Control in the Topological Insulator Bi2Se3 Zhu, Z. -H.; Veenstra, C. N.; Zhdanovich, S. Physical Review Letters, Vol. 112, Issue 7 https://doi.org/10.1103/physrevlett.112.076802	journal	February 2014
Proximity Effect in Graphene–Topological-Insulator Heterostructures Zhang, Junhua; Triola, C.; Rossi, E. Physical Review Letters, Vol. 112, Issue 9 https://doi.org/10.1103/physrevlett.112.096802	journal	March 2014
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/revmodphys.82.3045	journal	November 2010
Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells Bernevig, B. A.; Hughes, T. L.; Zhang, S.-C. Science, Vol. 314, Issue 5806, p. 1757-1761 https://doi.org/10.1126/science.1133734	journal	December 2006
Experimental Realization of a Three-Dimensional Topological Insulator, Bi₂Te₃ Chen, Y. L.; Analytis, J. G.; Chu, J.-H. Science, Vol. 325, Issue 5937, p. 178-181 https://doi.org/10.1126/science.1173034	journal	June 2009
Topological insulators Felser, Claudia; Qi, Xiao-Liang MRS Bulletin, Vol. 39, Issue 10 https://doi.org/10.1557/mrs.2014.217	journal	October 2014
Bulk metals with helical surface states Bergman, Doron L.; Refael, Gil arXiv https://doi.org/10.48550/arxiv.1003.3018	text	January 2010
Two-dimensional surface charge transport in topological insulators Culcer, Dimitrie; Hwang, E. H.; Stanescu, Tudor D. arXiv https://doi.org/10.48550/arxiv.1005.4931	text	January 2010
A topological insulator surface under strong Coulomb, magnetic and disorder perturbations Wray, L. Andrew; Xu, Su-Yang; Xia, Yuqi arXiv https://doi.org/10.48550/arxiv.1103.3411	text	January 2011
Insulating behavior in ultra-thin bismuth selenide field effect transistors Cho, Sungjae; Butch, Nicholas P.; Paglione, Johnpierre arXiv https://doi.org/10.48550/arxiv.1201.3908	text	January 2012
Proximity effect in graphene-topological insulator heterostructures Zhang, Junhua; Triola, C.; Rossi, E. arXiv https://doi.org/10.48550/arxiv.1308.6287	text	January 2013
Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells Bernevig, B. Andrei; Hughes, Taylor L.; Zhang, Shou-Cheng arXiv https://doi.org/10.48550/arxiv.cond-mat/0611399	text	January 2006

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