Abstract
AbstractTwo-dimensional (2D) topological insulators (TIs) with large band gaps are of great importance for the future applications of quantum spin Hall (QSH) effect. Employing ab initio electronic calculations we propose a novel type of 2D topological insulators, the monolayer (ML) low-buckled (LB) mercury telluride (HgTe) and mercury selenide (HgSe), with tunable band gap. We demonstrate that LB HgTe (HgSe) monolayers undergo a trivial insulator to topological insulator transition under in-plane tensile strain of 2.6% (3.1%) due to the combination of the strain and the spin orbital coupling (SOC) effects. Furthermore, the band gaps can be tuned up to large values (0.2 eV for HgTe and 0.05 eV for HgSe) by tensile strain, which far exceed those of current experimentally realized 2D quantum spin Hall insulators. Our results suggest a new type of material suitable for practical applications of 2D TI at room-temperature.
References
62
Referenced
58
-
Fu, L. & Kane, C. L. Topological insulators with inversion symmetry. Phys. Rev. B 76, 045302 (2007).
(
10.1103/PhysRevB.76.045302
) / Phys. Rev. B by L Fu (2007) -
Hasan, M. Z. & Kane, C. L. Colloquium: Topological insulators. Rev. Mod. Phys. 82, 3045 (2010).
(
10.1103/RevModPhys.82.3045
) / Rev. Mod. Phys. by MZ Hasan (2010) -
Qi, X.-L. & Zhang, S.-C. The quantum spin Hall effect and topological insulators. Phys. Today 63, 33 (2010).
(
10.1063/1.3293411
) / Phys. Today by X-L Qi (2010) - Qi, X.-L. & Zhang, S.-C. Topological insulators and superconductors. Rev. Mod. Phys. 2010, 83, 1057 (2010). / Rev. Mod. Phys. by X-L Qi (2010)
-
Peng, H. L. et al. Aharonov-Bohm interference in topological insulator nanoribbons. Nature Materials 9, 225–229 (2010).
(
10.1038/nmat2609
) / Nature Materials by HL Peng (2010) -
Kong, D. S. et al. Topological Insulator Nanowires and Nanoribbons. Nano Lett. 10, 329–333 (2010).
(
10.1021/nl903663a
) / Nano Lett. by DS Kong (2010) -
Bernevig, B. A., Hughes, T. L. & Zhang, S.-C. Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells. Science 314, 1757–1761 (2006).
(
10.1126/science.1133734
) / Science by BA Bernevig (2006) -
König, M. et al. Quantum Spin Hall Insulator State in HgTe Quantum Wells. Science 318, 766–770 (2007).
(
10.1126/science.1148047
) / Science by M König (2007) -
Chuang, F.-C. et al. Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Bilayers of Group III Elements with Bi. Nano Lett. 14, 2505–2508 (2014).
(
10.1021/nl500206u
) / Nano Lett. by F-C Chuang (2014) -
Knez, I., Du, R.-R. & Sullivan, G. Andreev Reflection of Helical Edge Modes in InAs/GaSb Quantum Spin Hall Insulator. Phys. Rev. Lett. 109, 186603 (2012).
(
10.1103/PhysRevLett.109.186603
) / Phys. Rev. Lett. by I Knez (2012) -
Min, H. K. et al. Josephson effect in ballistic graphene. Phys. Rev. B 74, 041401 (2006).
(
10.1103/PhysRevB.74.165310
) / Phys. Rev. B by HK Min (2006) -
Yao, Y. G., Ye, F., Qi, X.-L., Zhang, S.-C. & Fang, Z. Spin-orbit gap of graphene: First-principles calculations. Phys. Rev. B 75, 041401(R) (2007).
(
10.1103/PhysRevB.75.041401
) / Phys. Rev. B by YG Yao (2007) -
Xu, Y. et al. Large-Gap Quantum Spin Hall Insulators in Tin Films. Phys. Rev. Lett. 111, 136804 (2013).
(
10.1103/PhysRevLett.111.136804
) / Phys. Rev. Lett. by Y Xu (2013) -
Si, C. et al. Functionalized germanene as a prototype of large-gap two-dimensional topological insulators. Phys. Rev. B 89, 115429 (2014).
(
10.1103/PhysRevB.89.115429
) / Phys. Rev. B by C Si (2014) -
Chou, B.-H. et al. Hydrogenated ultra-thin tin films predicted as twodimensional topological insulators. New J. Phys. 16, 115008 (2014).
(
10.1088/1367-2630/16/11/115008
) / New J. Phys. by B-H Chou (2014) -
Wrasse, E. O. & Schmidt, T. M. Prediction of Two-Dimensional Topological Crystalline Insulator in PbSe Monolayer. Nano Lett. 14, 5717 (2014).
(
10.1021/nl502481f
) / Nano Lett. by EO Wrasse (2014) -
Ma, Y. D., Dai, Y., Kou, L. Z., Frauenheim, T. & Heine T. Robust Two-Dimensional Topological Insulators in Methyl-Functionalized Bismuth, Antimony and Lead Bilayer Films. Nano Lett. 15, 1083 (2015).
(
10.1021/nl504037u
) / Nano Lett. by YD Ma (2015) -
Ma, Y. D., Dai, Y., Wei, W., Huang, B. B. & Whangbo, M.-H. Strain-induced quantum spin Hall effect in methyl-substituted germanane GeCH3 . Sci. Rep. 4, 7297 (2014).
(
10.1038/srep07297
) / Sci. Rep. by YD Ma (2014) -
Novoselov, K. S. et al. Electric field effect in atomically thin carbon films. Science 306, 666–669 (2004).
(
10.1126/science.1102896
) / Science by KS Novoselov (2004) -
Xu, M. S., Liang, T., Shi, M. M. & Chen, H. Z. Graphene-Like Two-Dimensional Materials. Chem. Rev. 113, 3766–3798 (2013).
(
10.1021/cr300263a
) / Chem. Rev. by MS Xu (2013) -
Ivanovskii, A. L. Graphene-based and graphene-like materials. Russ. Chem. Rev. 81, 571–605 (2012).
(
10.1070/RC2012v081n07ABEH004302
) / Russ. Chem. Rev. by AL Ivanovskii (2012) -
Takeda, K. & Shiraish, K. Theoretical possibility of stage corrugation in Si and Ge analogs of graphite. Phys. Rev. B 50, 14916 (1994).
(
10.1103/PhysRevB.50.14916
) / Phys. Rev. B by K Takeda (1994) -
Zhang, Y., Tan, Y.-W., Stromer, H. L. & Kim, P. Experimental observation of the quantum Hall effect and Berry’s phase in graphene. Nature 438, 201–204 (2005).
(
10.1038/nature04235
) / Nature by Y Zhang (2005) -
Durgun, E., Tongay, S. & Ciraci, S. Silicon and III-V compound nanotubes: Structural and electronic properties. Phys. Rev. B 72, 075420 (2005).
(
10.1103/PhysRevB.72.075420
) / Phys. Rev. B by E Durgun (2005) -
Cahangirov, S., Topsakal, M., Aktürk, E., Şahin, H. & Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium. Phys. Rev. Lett. 102, 236804 (2009).
(
10.1103/PhysRevLett.102.236804
) / Phys. Rev. Lett. by S Cahangirov (2009) -
Şahin, H. et al. Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations. Phys. Rev. B 80, 155453 (2009).
(
10.1103/PhysRevB.80.155453
) / Phys. Rev. B by H Şahin (2009) -
Aufray, B. et al. Graphene-like silicon nanoribbons on Ag(110): A possible formation of silicene. Appl. Phys. Lett. 96, 183102 (2010).
(
10.1063/1.3419932
) / Appl. Phys. Lett. by B Aufray (2010) -
Lalmi, B. et al. & Aufray, B. Epitaxial growth of a silicene sheet. Appl. Phys. Lett. 97, 223109 (2010).
(
10.1063/1.3524215
) / Appl. Phys. Lett. by B Lalmi (2010) -
Feng, B. J. et al. Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111). Nano Lett. 12, 3507–3511 (2012).
(
10.1021/nl301047g
) / Nano Lett. by BJ Feng (2012) -
Sone, J., Yamagami, T., Aoki, Y., Nakatsuji, K. & Hirayama, H. Epitaxial growth of silicene on ultra-thin Ag(111) films. New J. Phys. 16, 095004 (2014).
(
10.1088/1367-2630/16/9/095004
) / New J. Phys. by J Sone (2014) -
Meng, L. et al. Buckled Silicene Formation on Ir(111). Nano Lett. 13, 685–690 (2013).
(
10.1021/nl304347w
) / Nano Lett. by L Meng (2013) -
Fleurence, A. et al. Experimental Evidence for Epitaxial Silicene on Diboride Thin Films. Phys. Rev. Lett. 108, 245501 (2012).
(
10.1103/PhysRevLett.108.245501
) / Phys. Rev. Lett. by A Fleurence (2012) -
Liu, C. C., Feng, W. X. & Yao, Y. G. Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium. Phys. Rev. Lett. 107, 076802 (2011).
(
10.1103/PhysRevLett.107.076802
) / Phys. Rev. Lett. by CC Liu (2011) -
Rohlfing, M. & Louie, S. G. Quasiparticle band structure of HgSe. Phys. Rev. B 57, R9392 (1998).
(
10.1103/PhysRevB.57.R9392
) / Phys. Rev. B by M Rohlfing (1998) -
Svane, A. et al. Quasiparticle band structures of β-HgS, HgSe and HgTe. Phys. Rev. B 84, 205205 (2011).
(
10.1103/PhysRevB.84.205205
) / Phys. Rev. B by A Svane (2011) -
Brüne, C. et al. Quantum Hall Effect from the Topological Surface States of Strained Bulk HgTe. Phys. Rev. Lett. 106, 126803 (2011).
(
10.1103/PhysRevLett.106.126803
) / Phys. Rev. Lett. by C Brüne (2011) -
Winterfeld, L. et al. Strain-induced topological insulator phase transition in HgSe. Phys. Rev. B 87, 075143 (2013).
(
10.1103/PhysRevB.87.075143
) / Phys. Rev. B by L Winterfeld (2013) -
Wei, S. H. & Zunger, A. Role of metal d states in II-VI semiconductors, Phys. Rev. B 37, 8958 (1998).
(
10.1103/PhysRevB.37.8958
) / Phys. Rev. B by SH Wei (1998) -
Feng, W. X., Xiao, D., Zhang, Y. & Yao, Y. G. Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional. Phys. Rev. B 82, 235121 (2010).
(
10.1103/PhysRevB.82.235121
) / Phys. Rev. B by WX Feng (2010) -
Feng, W. X. et al. Strain tuning of topological band order in cubic semiconductors. Phys. Rev. B 85, 195114 (2012).
(
10.1103/PhysRevB.85.195114
) / Phys. Rev. B by WX Feng (2012) -
Bychkov, Y. A. & Rashba, E. I. Oscillatory effects and the magnetic susceptibility of carriers in inversion layers. J. Phys. C 17, 6039 (1984).
(
10.1088/0022-3719/17/33/015
) / J. Phys. C by YA Bychkov (1984) -
Dresselhaus, G. Spin-orbit coupling effects in zinc blende structures. Phys. Rev. 100, 580 (1955).
(
10.1103/PhysRev.100.580
) / Phys. Rev. by G Dresselhaus (1955) -
Fu, L. Hexagonal Warping Effects in the Surface States of the Topological Insulator Bi2Te3 . Phys. Rev. Lett. 103, 266801 (2009).
(
10.1103/PhysRevLett.103.266801
) / Phys. Rev. Lett. by L Fu (2009) -
Rath, S., Paramanik, D., Sarangi, S. N., Varma, S. & Sahu, S. N. Surface characterization and electronic structure of HgTe nanocrystalline thin films. Phys. Rev. B 72, 205410 (2005).
(
10.1103/PhysRevB.72.205410
) / Phys. Rev. B by S Rath (2005) -
Kim, D.-W., Jang, J., Kim, H., Cho, K. & Kim, S. Electrical characteristics of HgTe nanocrystal-based thin film transistors fabricated on flexible plastic substrates. Thin Solid Films 516, 7715–7719 (2008).
(
10.1016/j.tsf.2008.04.044
) / Thin Solid Films by D-W Kim (2008) -
Hankare, P. P., Bhuse, V. M., Garadkar, K. M., Delekar, S. D. & Mulla, I. S. Chemical deposition of cubic CdSe and HgSe thin films and their characterization. Semicond. Sci. Technol. 19, 70 (2004).
(
10.1088/0268-1242/19/1/012
) / Semicond. Sci. Technol. by PP Hankare (2004) -
Tusche, C., Meyerheim, H. L. & Kirschner, J. Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets. Phys. Rev. Lett. 99, 026102 (2007).
(
10.1103/PhysRevLett.99.026102
) / Phys. Rev. Lett. by C Tusche (2007) -
Yang, W. et al. Epitaxial growth of single-domain graphene on hexagonal boron nitride. Nature Materials 12, 792–797 (2013).
(
10.1038/nmat3695
) / Nature Materials by W Yang (2013) -
Jain, N., Bansal, T., Durcana, C. A., Xu, Y. & Yu, B. Monolayer graphene/hexagonal boron nitride heterostructure. Carbon 54, 396–402 (2013).
(
10.1016/j.carbon.2012.11.054
) / Carbon by N Jain (2013) -
Roy, K. et al. Graphene-MoS2 hybrid structures for multifunctional photoresponsive memory devices. Nature Nanotechnology 8, 826–830 (2013).
(
10.1038/nnano.2013.206
) / Nature Nanotechnology by K Roy (2013) -
Tian, H. et al. Novel Field-Effect Schottky Barrier Transistors Based on Graphene-MoS2 Heterojunctions. Scientific Reports 4, 5951 (2014).
(
10.1038/srep05951
) / Scientific Reports by H Tian (2014) -
Yu, L. L. et al. Graphene/MoS2 Hybrid Technology for Large-Scale Two-Dimensional Electronics. Nano Lett. 2014, 14, 3055 3063
(
10.1021/nl404795z
) -
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
(
10.1103/PhysRevB.54.11169
) / Phys. Rev. B by G Kresse (1996) -
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
(
10.1103/PhysRevB.50.17953
) / Phys. Rev. B by PE Blöchl (1994) -
Ceperley, D. M. & Alder, B. J. Projector augmented-wave method. Phys. Rev. Lett. 45, 566 (1980).
(
10.1103/PhysRevLett.45.566
) / Phys. Rev. Lett. by DM Ceperley (1980) -
Togo, A., Oba, F. & Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008).
(
10.1103/PhysRevB.78.134106
) / Phys. Rev. B by A Togo (2008) - Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D. & Luitz, J. WIEN2K: An Augmented Plane Wave+Local Orbital Program for Calculating Crystal Properties (ed. Schwarz, K. ) (Techn. Universität Wien, Austria, 2001).
-
Tran, F. & Blaha, P. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential. Phys. Rev. Lett. 102, 226401 (2009).
(
10.1103/PhysRevLett.102.226401
) / Phys. Rev. Lett. by F Tran (2009) -
Kim, Y.-S., Marsman, M., Kresse, G., Tran, F. & Blaha, P. Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors. Phys. Rev. B 82, 205212 (2010).
(
10.1103/PhysRevB.82.205212
) / Phys. Rev. B by Y-S Kim (2010) -
Yui, R., Qi, X. L., Bernevig, A., Fang, Z. & Dai, X. Equivalent expression of topological invariant for band insulators using the non-Abelian Berry connection. Phys. Rev. B 84, 075119 (2011).
(
10.1103/PhysRevB.84.075119
) / Phys. Rev. B by R Yui (2011) -
Agapito L. A., Kioussis N., Goddard, III W. A. & Ong, N. P. Novel Family of Chiral-Based Topological Insulators: Elemental Tellurium under Strain. Phys. Rev. Lett. 110, 176401 (2013).
(
10.1103/PhysRevLett.110.176401
) / Phys. Rev. Lett. by LA Agapito (2013) -
Mostofi, A. A. et al. wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions. Comput. Phys. Commun. 178, 685 (2008).
(
10.1016/j.cpc.2007.11.016
) / Comput. Phys. Commun. by AA Mostofi (2008)
Dates
Type | When |
---|---|
Created | 9 years, 11 months ago (Sept. 14, 2015, 5:58 a.m.) |
Deposited | 2 years, 7 months ago (Jan. 5, 2023, 7:17 p.m.) |
Indexed | 1 week, 6 days ago (Aug. 19, 2025, 6:13 a.m.) |
Issued | 9 years, 11 months ago (Sept. 14, 2015) |
Published | 9 years, 11 months ago (Sept. 14, 2015) |
Published Online | 9 years, 11 months ago (Sept. 14, 2015) |
@article{Li_2015, title={Two-dimensional topological insulators with tunable band gaps: Single-layer HgTe and HgSe}, volume={5}, ISSN={2045-2322}, url={http://dx.doi.org/10.1038/srep14115}, DOI={10.1038/srep14115}, number={1}, journal={Scientific Reports}, publisher={Springer Science and Business Media LLC}, author={Li, Jin and He, Chaoyu and Meng, Lijun and Xiao, Huaping and Tang, Chao and Wei, Xiaolin and Kim, Jinwoong and Kioussis, Nicholas and Malcolm Stocks, G. and Zhong, Jianxin}, year={2015}, month=sep }