Physics of the Solid State
Volumes and Issues
Home » Physics of the Solid State » Year 2025, issue 11 » Article p. 1983
<<<>>>
Unravelling the band structure features of HgTe nanoplatelets in ultrathin limit
Russian version
Kuznetsov V. G. 1, Gavrikov A.A. 2, Kolobov A. V.2
1Ioffe Institute, St. Petersburg, Russia
2Herzen State Pedagogical University of Russia, St. Petersburg, Russia
Email: vladimir.kuznetsov@mail.ioffe.ru
PDF
The band structure of mercury telluride (HgTe) nanoplatelets in the two-monolayer (2ML) limit was studied taking into account spin-orbit coupling and using various density functional theory (DFT) types. Single-layer (1ML) and two-layer (2ML) HgTe nanoplatelets in the sphalerite phase, as well as bulk HgTe, were considered. It was demonstrated that strong spin-orbit coupling, combined with two-dimensional quantum confinement, lead to significant changes in the electronic band structure of ultrathin two-dimensional (2D) HgTe nanoplatelets and the ordering of their boundary bands compared to a three-dimensional material. Calculations of band structure of 2D-nanoplatelets in ultrathin limit revealed a number of specific features: (i) the nature of band structure of 1ML-HgTe (inverted/non-inverted band order) depends on the type of density functional used; (ii) the regular band structure of 1ML-HgTe has a non-inverted (normal) band order, and the nanoplatelet itself is a direct-gap semiconductor at the Γ point; (iii) the band structure of 2ML-HgTe has no forbidden band and has an inverted band order; (iv) the band structure of 2ML-HgTe near the Fermi level exhibits behavior characteristic of a type II Weyl semimetal. Keywords: mercury telluride, 2D-nanoplatelets, inverted band structure, type II Weyl semimetal.
  1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov. Sci. 306, 5696, 666 (2004)
  2. M. Xu, T. Liang, M. Shi, H. Chen. Chem. Rev. 113, 5, 3766 (2013)
  3. A.L. Ivanovskii. Russ. Chem. Rev. 81, 7, 571 (2012)
  4. K. Takeda, K. Shiraish. Phys. Rev. B 50, 20, 14916 (1994)
  5. Y. Zhang, Y.-W. Tan, H.L. Stromer, P. Kim. Nature 438, 7065, 201 (2005)
  6. E. Durgun, S. Tongay, S. Ciraci. Phys. Rev. B 72, 7, 075420 (2005)
  7. S. Cahangirov, M. Topsakal, E. Akturk, H. Sahin, S. Ciraci. Phys. Rev. Lett. 102, 23, 236804 (2009)
  8. H. Sahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R.T. Senger, S. Ciraci. Phys. Rev. B 80, 15, 155453 (2009)
  9. C.-C. Liu, W. Feng, Y. Yao. Phys. Rev. Lett. 107, 7, 076802 (2011)
  10. B. Aufray, A. Kara, S. Vizzini, H. Oughaddou, C. Leandri, B. Ealet, G. Le Lay. Appl. Phys. Lett. 96, 18, 183102 (2010)
  11. B. Lalmi, H. Oughaddou, H. Enriquez, A. Kara, S. Vizzini, B. Ealet, B. Aufray. Appl. Phys. Lett. 97, 22, 223109 (2010)
  12. B. Feng, Z. Ding, S. Meng, Y. Yao, X. He, P. Cheng, L. Chen, K. Wu. Nano Lett. 12, 7, 3507 (2012)
  13. J. Sone, T. Yamagami, Y. Aoki, K. Nakatsuji, H. Hirayama. New J. Phys. 16, 9, 095004 (2014)
  14. L. Meng, Y. Wang, L. Zhang, S. Du, R. Wu, L. Li, Y. Zhang, G. Li, H. Zhou, W.A. Hofer, H.-J. Gao. Nano Lett. 13, 2, 685 (2013)
  15. A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, Y. Yamada-Takamura. Phys. Rev. Lett. 108, 24, 245501 (2012)
  16. I.M. Tsidilkovskii. Besschelevye poluprovodniki --- noviy klass veschestv. Nauka, M. (1986). 240 s. (in Russian)
  17. S.H. Groves, R.N. Brown, C.R. Pidgeon. Phys. Rev. 161, 3, 779 (1967)
  18. N. Orlowski, J. Augustin, Z. Golacki, C. Janowitz, R. Manzke. Phys. Rev. B 61, 8, R5058(R) (2000)
  19. S. Murakami, N. Nagaosa, S.-C. Zhang. Phys. Rev. Lett. 93, 15, 156804 (2004)
  20. X.-L. Qi, Y.-S. Wu, S.-C. Zhang. Phys. Rev. B 74, 8, 085308 (2006)
  21. B.A. Bernevig, T.L. Hughes, S.-C. Zhang. Sci. 314, 5806, 1757 (2006)
  22. B.T. Diroll, B. Guzelturk, H. Po, C. Dabard, N. Fu, L. Makke, E. Lhuillier, S. Ithurria. Chem. Rev. 123, 7, 3543 (2023)
  23. V.G. Kuznetsov, A.A. Gavrikov, A.V. Kolobov. Mater. 16, 23, 7494 (2023)
  24. A.A. Gavrikov, V.G. Kuznetsov, A.V. Kolobov. Semiconductors 58, 2, 120 (2024)
  25. A.I. Ekimov, Al.L. Efros, A.A. Onushchenko. Solid State Commun. 56, 11, 921 (1985)
  26. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke. Phys. Rev. Lett. 100, 13, 136406 (2008)
  27. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo. J. Phys.: Condens. Matter 21, 39, 395502 (2009)
  28. P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R.A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N.L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A.P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, S. Baroni. J. Phys.: Condens. Matter 29, 46, 465901 (2017)
  29. A.I. Liechtenstein, V.I. Anisimov, J. Zaanen. Phys. Rev. B 52, 8, R5467(R) (1995)
  30. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton. Phys. Rev. B 57, 3, 1505 (1998)
  31. P.E. Blochl. Phys. Rev. B 50, 24, 17953 (1994)
  32. A. Dal Corso. Comput. Mater. Sci. 95, 337 (2014)
  33. V. Eyert. J. Comput. Phys. 124, 2, 271 (1996)
  34. W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling. Numerical Recipes in C. Cambridge University Press, Cambridge, UK (1992). 994p
  35. D.F. Shanno. Math. Oper. Res. 3, 3, 244 (1978)
  36. B.G. Pfrommer, M. C\^ote, S.G. Louie, M.L. Cohen. J. Comput. Phys 131, 1, 233 (1997)
  37. H.J. Monkhorst, J.D. Pack. Phys. Rev. B 13, 12, 5188 (1976)
  38. S. Baroni, P. Giannozzi, A. Testa. Phys. Rev. Lett. 58, 18, 1861 (1987)
  39. X. Gonze, J.-P. Vigneron. Phys. Rev. B 39, 18, 13120 (1989)
  40. P. Giannozzi, S. de Gironcoli, P. Pavone, S. Baroni. Phys. Rev. B 43, 9, 7231 (1991)
  41. X. Gonze. Phys. Rev. A 52, 2, 1096 (1995)
  42. X. Gonze. Phys. Rev. A 54, 5, 4591 (E) (1996)
  43. X. Gonze. Phys. Rev. B 55, 16, 10337 (1997)
  44. S.Y. Savrasov. Phys. Rev. B 54, 23, 16470 (1996)
  45. X. Gonze, C. Lee. Phys. Rev. B 55, 16, 10355 (1997)
  46. S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi. Rev. Mod. Phys. 73, 2, 515 (2001)
  47. K. Parlinski, Z.Q. Li, Y. Kawazoe. Phys. Rev. Lett. 78, 21, 4063 (1997)
  48. T. Sohier, M. Calandra, F. Mauri. Phys. Rev. B 96, 7, 075448 (2017)
  49. A. Togo, L. Chaput, T. Tadano, I. Tanaka. J. Phys.: Condens. Matter 35, 35, 353001 (2023)
  50. A. Togo. J. Phys. Soc. Jpn. 92, 1, 012001 (2023)
  51. J. Li, C. He, L. Meng, H. Xiao, C. Tang, X. Wei, J. Kim, N. Kioussis, G.M. Stocks, J. Zhong. Sci. Rep. 5, 1, 14115 (2015)
  52. F. Tran, P. Blaha. Phys. Rev. Lett. 102, 22, 226401 (2009)
  53. S.-H. Wei, A. Zunger. Phys. Rev. B 37, 15, 8958 (1998)
  54. J. Anversa, P. Piquini, A. Fazzio, T.M. Schmidt. Phys. Rev. B 90, 19, 195311 (2014)
  55. G.F. Koster, J.O. Dimmock, R.G. Wheeler, H. Statz. Properties of the Thirty-Two Point Groups. MIT Press, Cambridge, MA (1963). P. 55
  56. V. Heine. Group Theory in Quantum Mechanics. Pergamon Press, London--Oxford--New York--Paris (1960)
  57. A.A. Soluyanov, D. Gresch, Z. Wang, Q.S. Wu, M. Troyer, X. Dai, A. Bernevig. Nature 527, 7579, 495 (2015)
  58. H. Zheng, M. Zahid Hasan. Adv. Phys. X 3, 1, 1466661 (2018)
  59. J. von Neumann, E. Wigner. Physik. Z. 30, 465 (1929)
  60. L.D. Landau and E.M. Lifshitz, Kvantovaya mekhanika (nerelyativistskaya teoriya). Fizmatlit, M., (2004). S. 372. (In Russian).

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.

Publisher:

Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru