Investigation of electron correlation effects in armchair silicene nanoribbons

Bagherpour, F; Abediravan, B

doi:10.29252/ijpr.19.1.6

Investigation of electron correlation effects in armchair silicene nanoribbons

Authors

F Bagherpour

B Abediravan

https://doi.org/10.29252/ijpr.19.1.6

Abstract

In this study, the electronic structure of armchair silicene nanoribbons (ASiNRs) is investigated for various widths using first-principle calculations and the framework of the density functional theory. Electronic structure of ASiNRs shows a direct band gap which is decreased with increasing the nanoribbon's width, showing an oscillatory behavior. The eﬀective Coulomb interaction between localized electrons plays an important role in describing the reason underlying the electronic and magnetic ordering of the material, as well as the intensity of the correlation eﬀects. Thus, we further investigate the screening of the Coulomb interaction in ASiNRs by employing ab initio calculations in conjunction with the constrained random-phase approximation (cRPA) and determine the values of eﬀective on-site Coulomb interaction (Hubbard U) for them. The values of Hubbard U parameters for ASiNRs are significant and more than the ones in pristine silicene, indicating a strong correlation effect in these compounds. According to the intensity of different quantum confinement effects in these nanoribbons, the values of on-site Coulomb interaction parameters, similar to the previous results, turn out to be small, which vary as a function of increasing the ribbon widths. Moreover, in the edge of nanoribbon, the eﬀective Coulomb interaction patameters are greater than the inner parts, showing the lower screening of the Coulomb interaction between the localized electrons in the edge of nanoribbon. Finally, the results of the study of the off-site Coulomb interaction show that the Coulomb interaction is weakly screened at short distances, while at large distances if about 12 Å, it is unscreened, which is in a good agreement with the recent studies on the low dimensional systems. This ineﬃcient screening at large distances can explain the existence of a remarkable quasiparticles correction in GW approximation and exciton binding energy in ASiNRs.

Keywords

armchair silicene nanoribbons

cRPA

density functional theory

Hubbard U

electronic correlation

1. A K Geim and K S Novoselov, Nature Mater 6 (2007) 183.
2. S D Sarma et al., Special Issue of Solid State Commun. 143 (2007) 1.
3. G G Guzman-Verri and L L Y Voon, Phys. Rev. B 76 (2007) 075131.
4. B Lalmi et al., Applied Physics Letters 97 (2010).
5. P Vogt et al., Phys. Rev. Lett. 108 (2012) 155501.
6. Y Yamada-Takamura, and R Friedlein, Science and Technology of Advanced Materials 15 (2014) 064404.
7. A Fleurence et al., Phys. Rev. Lett. 108 (2012) 245501.
8. L Chen et al., Phys. Rev. Lett. 109 (2012) 056804.
9. B Feng et al., Nano Lett. 12 (2012) 3507.
10. L Meng et al., Nano Lett. 13 (2013) 685.
11. S Cahangirov et al., Phys. Rev. Lett. 102 (2009) 236804.
12. J Yan, Sh P Gao, R Stein, and G Coard, Phys. Rev. B 91 (2015) 245403.
13. N D Drummond, V Zolyomi, and V I Falko, Phys. Rev. B 85 (2012) 075423.
14. Z G Shao et al., J. Appl. Phys. 114 (2013) 093712.
15. H Li et al., Eur. Phys. J. B 85 (2012) 274.
16. C C Liu, W Feng, and Y Yao, Phys. Rev. Lett. 107 (2011) 076802.
17. P Padova et al., Nano Lett. 12, 11 (2012) 55005503.
18. G He, Phys. Rev. B 73 (2006) 035311.
19. M Ezawa and N Nagaosa, Phys. Rev. B 88 (2013) 121401.
20. S Cahangirov, M Topsakal, and S Ciraci. Phys. Rev. B 81 (2010) 195120.
21. S Cahangirov et al., Phys. Rev. Lett. 102 (2009) 236804.
22. Y Ding and J Ni, Appl. Phys. Lett. 95 (2009) 083115.
23. L Ma, J M Zhang, K W Xu, and V Ji, Physica B 425 (2013) 6671.
24. Q G Jiang et al., J. Mater. Chem. C (2015) 3954.
25. W Wei and T Jacob, Phys. Rev. B 88 (2013) 045203.
26. K F Mak, J Shan, and T F Heinz, Phys. Rev. Lett. 106 (2011) 046401.
27. W Wei and T Jacob, Phys. Rev. B 86 (2012) 165444.
28. W Wei and T Jacob, Phys. Rev. B 87 (2013) 085202.
29. P Cudazzo et al., Phys. Rev. Lett. 104 (2010) 226804.
30. M Bockstedte, A Marini, O Pankratov, and A Rubio, Phys. Rev. Lett. 105 (2010) 026401.
31. L Wirtz, A Marini, and A Rubio, Phys. Rev. Lett. 96 (2006) 126104.
32. D Prezzi et al., Phys. Rev. B 77 (2008) 041404.
33. L Yang, M L Cohen, and S G Louie, Phys. Rev. Lett. 101 (2008) 186401.
34. E Şaşıoğlu, C Friedrich, and S Blügel, Phys. Rev. B 83 (2011) 121101.
35. E Şaşıoğlu et al., Phys. Rev. B 95 (2017) 060408.
36. C Friedrich, A Schindlmayr, and S Blügel, Computer Physics Communicaons 180 (2009) 347.
37. C Friedrich, S Blügel, and A Schindlmayr, Phys. Rev. B 81 (2010) 125102.
38. E Şaşıoğlu et al., Phys. Rev. B 81 (2010) 054434.
39. S M Aghaei and I Calizoa, Journal of Applied Physics 118 (2015) 104304.
40. A A Mostoﬁ et al., Comput. Phys. Commun. 178 (2008) 685.
41. F Freimuth et al., Phys. Rev. B 78 (2008) 035120.
42. P Miro, A Martha, and T Heine, Chem. Soc. Rev. 43 (2014) 6537.