AI Chat Paper
Note: Please note that the following content is generated by AMiner AI. SciOpen does not take any responsibility related to this content.
{{lang === 'zh_CN' ? '文章概述' : 'Summary'}}
{{lang === 'en_US' ? '中' : 'Eng'}}
Chat more with AI
Powered by AMiner. Clicking this button will take you away from SciOpen.
Home Nano Research Article
Article Link
Cite
EndNote(RIS) BibTeX
Collect
Submit Manuscript
Show Outline
Outline
Show full outline
Hide outline
Outline
Show full outline
Hide outline
Research Article

Emergence of charge density wave and Ising superconductivity in centrosymmetric monolayer 1T-HfTe2

Dawei Wang1,2, Jizheng Wu2, Chen Si2( )
Department of Medical Engineering, Medical Supplies Center of PLA General Hospital, Beijing 100853, China
School of Materials Science and Engineering, Beihang University, Beijing 100191, China
Show Author Information
An erratum to this article is available online at:
https://doi.org/10.1007/s12274-023-5907-4

Graphical Abstract

Charge density wave (CDW) and Ising superconductivity with a significantly enhanced in-plane critical field are predicted in monolayer 1T-HfTe2.

Abstract

Understanding and control of many-body collective phenomena such as charge density wave (CDW) and superconductivity in atomically thin crystals remains a hot topic in material science. Here, using first-principles calculations, we find that 1T-HfTe2 possessing no CDWs in the bulk form, unexpectedly shows a stable 2 × 2 CDW order in the monolayer form, which can be attributed to the enhancement of electron–phonon coupling (EPC) in the monolayer. Meanwhile, the CDW induces a metal-to-insulator transition in monolayer 1T-HfTe2 through the accompanying lattice distortion. Remarkably, Ising superconductivity with a significantly enhanced in-plane critical field can emerge in centrosymmetric monolayer 1T-HfTe2 after the CDW is suppressed by electron doping. The Ising paring is revealed to be protected by the spin–orbital locking without the participation of the inversion symmetry breaking which is a must for conventional 2H-NbSe2-like Ising superconductors. Our results open a new window for designing and controlling novel quantum states in two-dimensional (2D) matter.

Keywords

charge density wave (CDW)Ising superconductivitytwo-dimensional (2D) materialsHfTe2first-principles calculations

Electronic Supplementary Material

Download File(s)
12274_2023_5780_MOESM1_ESM.pdf (184.4 KB)

References

[1]

Grüner, G. The dynamics of charge-density waves. Rev. Mod. Phys. 1988, 60, 1129–1181.
Crossref Google Scholar
[2]

Manzeli, S.; Ovchinnikov, D.; Pasquier, D.; Yazyev, O. V.; Kis, A. 2D transition metal dichalcogenides. Nat. Rev. Mater. 2017, 2, 17033.
Google Scholar
[3]

Zhou, J. D.; Lin, J. H.; Huang, X. W.; Zhou, Y.; Chen, Y.; Xia, J.; Wang, H.; Xie, Y.; Yu, H. M.; Lei, J. C. et al. A library of atomically thin metal chalcogenides. Nature 2018, 556, 355–359.
Crossref Google Scholar
[4]

Xie, S. Y.; Wang, Y. L.; Li, X. B. Flat boron: A new cousin of graphene. Adv. Mater. 2019, 31, 1900392.
Crossref Google Scholar
[5]

Wang, W.; Zhang, K.; Si, C. Two-dimensional charge-density-wave materials with unique advantages for electronics. Mater. Lab 2022, 1, 220027.
Google Scholar
[6]

Xi, X. X.; Zhao, L.; Wang, Z. F.; Berger, H.; Forró, L.; Shan, J.; Mak, K. F. Strongly enhanced charge-density-wave order in monolayer NbSe2. Nat. Nanotech. 2015, 10, 765–769.
Crossref Google Scholar
[7]

Chen, P.; Chan, Y. H.; Fang, X. Y.; Zhang, Y.; Chou, M. Y.; Mo, S. K.; Hussain, Z.; Fedorov, A. V.; Chiang, T. C. Charge density wave transition in single-layer titanium diselenide. Nat. Commun. 2015, 6, 8943.
Crossref Google Scholar
[8]

Singh, B.; Hsu, C. H.; Tsai, W. F.; Pereira, V. M.; Lin, H. Stable charge density wave phase in a 1T-TiSe2 monolayer. Phys. Rev. B 2017, 95, 245136.
Crossref Google Scholar
[9]

Ryu, H.; Chen, Y.; Kim, H.; Tsai, H. Z.; Tang, S. J.; Jiang, J.; Liou, F.; Kahn, S.; Jia, C. H.; Omrani, A. A. et al. Persistent charge-density-wave order in single-layer TaSe2. Nano Lett. 2018, 18, 689–694.
Crossref Google Scholar
[10]

Lian, C. S.; Heil, C.; Liu, X. Y.; Si, C.; Giustino, F.; Duan, W. H. Coexistence of superconductivity with enhanced charge density wave order in the two-dimensional limit of TaSe2. J. Phys. Chem. Lett. 2019, 10, 4076–4081.
Crossref Google Scholar
[11]

Liu, L. W.; Yang, H.; Huang, Y. T.; Song, X.; Zhang, Q. Z.; Huang, Z. P.; Hou, Y. H.; Chen, Y. Y.; Xu, Z. Q.; Zhang, T. et al. Direct identification of Mott Hubbard band pattern beyond charge density wave superlattice in monolayer 1T-NbSe2. Nat. Commun. 2021, 12, 1978.
Crossref Google Scholar
[12]

Chen, Y.; Ruan, W.; Wu, M.; Tang, S. J.; Ryu, H.; Tsai, H. Z.; Lee, R. L.; Kahn, S.; Liou, F.; Jia, C. et al. Strong correlations and orbital texture in single-layer 1T-TaSe2. Nat. Phys. 2020, 16, 218–224.
Crossref Google Scholar
[13]

Nakata, Y.; Sugawara, K.; Chainani, A.; Oka, H.; Bao, C. H.; Zhou, S. H.; Chuang, P. Y.; Cheng, C. M.; Kawakami, T.; Saruta, Y. et al. Robust charge-density wave strengthened by electron correlations in monolayer 1T-TaSe2 and 1T-NbSe2. Nat. Commun. 2021, 12, 5873.
Crossref Google Scholar
[14]

Zhang, K.; Si, C.; Lian, C. S.; Zhou, J.; Sun, Z. M. Mottness collapse in monolayer 1T-TaSe2 with persisting charge density wave order. J. Mater. Chem. C 2020, 8, 9742–9747.
Crossref Google Scholar
[15]

Ge, Y. Z.; Liu, A. Y. First-principles investigation of the charge-density-wave instability in 1T-TaSe2. Phys. Rev. B 2010, 82, 155133.
Crossref Google Scholar
[16]

Duvjir, G.; Choi, B. K.; Jang, I.; Ulstrup, S.; Kang, S.; Thi Ly, T.; Kim, S.; Choi, Y. H.; Jozwiak, C.; Bostwick, A. et al. Emergence of a metal-insulator transition and high-temperature charge-density waves in VSe2 at the monolayer limit. Nano Lett. 2018, 18, 5432–5438.
Crossref Google Scholar
[17]

Zhang, K.; Zou, N. L.; Ren, Y. R.; Wu, J. Z.; Si, C.; Duan, W. H. Realization of coexisting charge density wave and quantum spin/anomalous Hall state in monolayer NbTe2. Adv. Funct. Mater. 2022, 32, 2111675.
Crossref Google Scholar
[18]

Liu, M. Z.; Wu, C. W.; Liu, Z. Z.; Wang, Z. Q.; Yao, D. X.; Zhong, D. Y. Multimorphism and gap opening of charge-density-wave phases in monolayer VTe2. Nano Res. 2020, 13, 1733–1738.
Crossref Google Scholar
[19]

Lin, H. C.; Huang, W. T.; Zhao, K.; Lian, C. S.; Duan, W. H.; Chen, X.; Ji, S. H. Growth of atomically thick transition metal sulfide films on graphene/6H-SiC(0001) by molecular beam epitaxy. Nano Res. 2018, 11, 4722–4727.
Crossref Google Scholar
[20]

Chen, P.; Pai, W. W.; Chan, Y. H.; Takayama, A.; Xu, C. Z.; Karn, A.; Hasegawa, S.; Chou, M. Y.; Mo, S. K.; Fedorov, A. V. et al. Emergence of charge density waves and a pseudogap in single-layer TiTe2. Nat. Commun. 2017, 8, 516.
Crossref Google Scholar
[21]

Zhou, J. S.; Bianco, R.; Monacelli, L.; Errea, I.; Mauri, F.; Calandra, M. Theory of the thickness dependence of the charge density wave transition in 1T-TiTe2. 2D Mater. 2020, 7, 045032.
Crossref Google Scholar
[22]

Ren, M. Q.; Han, S.; Fan, J. Q.; Wang, L.; Wang, P. D.; Ren, W.; Peng, K.; Li, S. J.; Wang, S. Z.; Zheng, F. W. et al. Semiconductor-metal phase transition and emergent charge density waves in 1T-ZrX2 (X = Se, Te) at the two-dimensional limit. Nano Lett. 2022, 22, 476–484.
Crossref Google Scholar
[23]

Li, S. Y.; Wu, G.; Chen, X. H.; Taillefer, L. Single-gap s-wave superconductivity near the charge-density-wave quantum critical point in CuxTiSe2. Phys. Rev. Lett. 2007, 99, 107001.
Crossref Google Scholar
[24]

Kusmartseva, A. F.; Sipos, B.; Berger, H.; Forró, L.; Tutiš, E. Pressure induced superconductivity in pristine 1T-TiSe2. Phys. Rev. Lett. 2009, 103, 236401.
Crossref Google Scholar
[25]

Lian, C. S.; Si, C.; Duan, W. H. Unveiling charge-density wave, superconductivity, and their competitive nature in two-dimensional NbSe2. Nano Lett. 2018, 18, 2924–2929.
Crossref Google Scholar
[26]

Zheng, F. P.; Feng, J. Electron–phonon coupling and the coexistence of superconductivity and charge-density wave in monolayer NbSe2. Phys. Rev. B 2019, 99, 161119.
Crossref Google Scholar
[27]

Xi, X. X.; Wang, Z. F.; Zhao, W. W.; Park, J. H.; Law, K. T.; Berger, H.; Forró, L.; Shan, J.; Mak, K. F. Ising pairing in superconducting NbSe2 atomic layers. Nat. Phys. 2016, 12, 139–143.
Crossref Google Scholar
[28]

Lu, J. M.; Zheliuk, O.; Leermakers, I.; Yuan, N. F. Q.; Zeitler, U.; Law, K. T.; Ye, J. T. Evidence for two-dimensional Ising superconductivity in gated MoS2. Science 2015, 350, 1353–1357.
Crossref Google Scholar
[29]

Lu, J. M.; Zheliuk, O.; Chen, Q. H.; Leermakers, I.; Hussey, N. E.; Zeitler, U.; Ye, J. T. Full superconducting dome of strong Ising protection in gated monolayer WS2. Proc. Natl. Acad. Sci. USA 2018, 115, 3551–3556.
Crossref Google Scholar
[30]

de la Barrera, S. C.; Sinko, M. R.; Gopalan, D. P.; Sivadas, N.; Seyler, K. L.; Watanabe, K.; Taniguchi, T.; Tsen, A. W.; Xu, X. D.; Xiao, D. et al. Tuning Ising superconductivity with layer and spin–orbit coupling in two-dimensional transition-metal dichalcogenides. Nat. Commun. 2018, 9, 1427.
Crossref Google Scholar
[31]

Cui, J.; Li, P. L.; Zhou, J. D.; He, W. Y.; Huang, X. W.; Yi, J.; Fan, J.; Ji, Z. Q.; Jing, X. N.; Qu, F. M. et al. Transport evidence of asymmetric spin–orbit coupling in few-layer superconducting 1Td-MoTe2. Nat. Commun. 2019, 10, 2044.
Crossref Google Scholar
[32]

Wickramaratne, D.; Khmelevskyi, S.; Agterberg, D. F.; Mazin, I. I. Ising superconductivity and magnetism in NbSe2. Phys. Rev. X 2020, 10, 041003.
Google Scholar
[33]

Falson, J.; Xu, Y.; Liao, M. H.; Zang, Y. Y.; Zhu, K. J.; Wang, C.; Zhang, Z. T.; Liu, H. C.; Duan, W. H.; He, K. et al. Type-II Ising pairing in few-layer stanene. Science 2020, 367, 1454–1457.
Crossref Google Scholar
[34]

Wang, C.; Lian, B.; Guo, X. M.; Mao, J. H.; Zhang, Z. T.; Zhang, D.; Gu, B. L.; Xu, Y.; Duan, W. H. Type-II Ising superconductivity in two-dimensional materials with spin–orbit coupling. Phys. Rev. Lett. 2019, 123, 126402.
Crossref Google Scholar
[35]

Liu, Y.; Xu, Y.; Sun, J.; Liu, C.; Liu, Y. Z.; Wang, C.; Zhang, Z. T.; Gu, K. Y.; Tang, Y.; Ding, C. et al. Type-II Ising superconductivity and anomalous metallic state in macro-size ambient-stable ultrathin crystalline films. Nano Lett. 2020, 20, 5728–5734.
Crossref Google Scholar
[36]

Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15–50.
Crossref Google Scholar
[37]

Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 2001, 73, 515–562.
Crossref Google Scholar
[38]

Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169–11186.
Crossref Google Scholar
[39]

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 2008, 78, 134106.
Crossref Google Scholar
[40]

Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868.
Crossref Google Scholar
[41]

Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118, 8207–8215.
Crossref Google Scholar
[42]

Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical accuracy for the van der Waals density functional. J. Phys.: Condens. Matter. 2010, 22, 022201.
Crossref Google Scholar
[43]

Mangelsen, S.; Naumov, P. G.; Barkalov, O. I.; Medvedev, S. A.; Schnelle, W.; Bobnar, M.; Mankovsky, S.; Polesya, S.; Näther, C.; Ebert, H. et al. Large nonsaturating magnetoresistance and pressure-induced phase transition in the layered semimetal HfTe2. Phys. Rev. B 2017, 96, 205148.
Crossref Google Scholar
[44]

Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter. 2009, 21, 395502.
Crossref Google Scholar
[45]

Giustino, F. Electron–phonon interactions from first principles. Rev. Mod. Phys. 2017, 89, 015003.
Crossref Google Scholar
[46]

Allen, P. B.; Dynes, R. C. Transition temperature of strong-coupled superconductors reanalyzed. Phys. Rev. B 1975, 12, 905–922.
Crossref Google Scholar
[47]

Tsipas, P.; Pappas, P.; Symeonidou, E.; Fragkos, S.; Zacharaki, C.; Xenogiannopoulou, E.; Siannas, N.; Dimoulas, A. Epitaxial HfTe2 dirac semimetal in the 2D limit. APL Mater. 2021, 9, 101103.
Crossref Google Scholar
[48]

Whangbo, M. H.; Canadell, E.; Foury, P.; Pouget, J. P. Hidden Fermi surface nesting and charge density wave instability in low-dimensional metals. Science 1991, 252, 96–98.
Crossref Google Scholar
[49]

Laverock, J.; Dugdale, S. B.; Major, Z.; Alam, M. A.; Ru, N.; Fisher, I. R.; Santi, G.; Bruno, E. Fermi surface nesting and charge-density wave formation in rare-earth tritellurides. Phys. Rev. B 2005, 71, 085114.
Crossref Google Scholar
[50]

Johannes, M. D.; Mazin, I. I. Fermi surface nesting and the origin of charge density waves in metals. Phys. Rev. B 2008, 77, 165135.
Crossref Google Scholar
[51]

Weber, F.; Rosenkranz, S.; Castellan, J. P.; Osborn, R.; Hott, R.; Heid, R.; Bohnen, K. P.; Egami, T.; Said, A. H.; Reznik, D. Extended phonon collapse and the origin of the charge-density wave in 2H-NbSe2. Phys. Rev. Lett. 2011, 107, 107403.
Crossref Google Scholar
[52]

Hellgren, M.; Baima, J.; Bianco, R.; Calandra, M.; Mauri, F.; Wirtz, L. Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2. Phys. Rev. Lett. 2017, 119, 176401.
Crossref Google Scholar
[53]

Aminalragia-Giamini, S.; Marquez-Velasco, J.; Tsipas, P.; Tsoutsou, D.; Renaud, G.; Dimoulas, A. Molecular beam epitaxy of thin HfTe2 semimetal films. 2D Mater. 2016, 4, 015001.
Crossref Google Scholar
[54]

Nakata, Y.; Sugawara, K.; Chainani, A.; Yamauchi, K.; Nakayama, K.; Souma, S.; Chuang, P. Y.; Cheng, C. M.; Oguchi, T.; Ueno, K. et al. Dimensionality reduction and band quantization induced by potassium intercalation in 1T-HfTe2. Phys. Rev. Mater. 2019, 3, 071001.
Crossref Google Scholar
[55]

El Youbi, Z.; Jung, S. W.; Mukherjee, S.; Fanciulli, M.; Schusser, J.; Heckmann, O.; Richter, C.; Minár, J.; Hricovini, K.; Watson, M. D. et al. Bulk and surface electronic states in the dosed semimetallic HfTe2. Phys. Rev. B 2020, 101, 235431.
Crossref Google Scholar
[56]

Wei, M. J.; Lu, W. J.; Xiao, R. C.; Lv, H. Y.; Tong, P.; Song, W. H.; Sun, Y. P. Manipulating charge density wave order in monolayer 1T-TiSe2 by strain and charge doping: A first-principles investigation. Phys. Rev. B 2017, 96, 165404.
Crossref Google Scholar
[57]

Calandra, M.; Mauri, F. Charge-density wave and superconducting dome in TiSe2 from electron–phonon interaction. Phys. Rev. Lett. 2011, 106, 196406.
Crossref Google Scholar
[58]

Mostofi, A. A.; Yates, J. R.; Pizzi, G.; Lee, Y. S.; Souza, I.; Vanderbilt, D.; Marzari, N. An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions. Comput. Phys. Commun. 2014, 185, 2309–2310.
Crossref Google Scholar
[59]
Tinkham, M. Introduction to Superconductivity. McGraw Hill: New York, 1996.
[60]

Zhang, X. M.; Jin, K. H.; Mao, J. H.; Zhao, M. W.; Liu, Z.; Liu, F. Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles. npj Comput. Mater. 2021, 7, 44.
Crossref Google Scholar
[61]

Zhang, X. M.; Liu, F. Fulde-Ferrell-Larkin-Ovchinnikov pairing induced by a Weyl nodal line in an Ising superconductor with a high critical field. Phys. Rev. B 2022, 105, 024505.
Crossref Google Scholar
Nano Research
Volume 16 Issue 8,
August 2023
Pages 11521-11527
DOI: 10.1007/s12274-023-5780-1
Cite this article:
Wang D, Wu J, Si C. Emergence of charge density wave and Ising superconductivity in centrosymmetric monolayer 1T-HfTe2. Nano Research, 2023, 16(8): 11521-11527. https://doi.org/10.1007/s12274-023-5780-1
Topics:
Electronic states

1078

Views

2

Crossref

4

Web of Science

2

Scopus

0

CSCD

Altmetrics
Received: 27 February 2023
Revised: 09 April 2023
Accepted: 25 April 2023
Published: 08 June 2023
© Tsinghua University Press, corrected publication 2023
Return