Document Type : Original Article


‎‎ Department of Physics, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran


In this research, mechanical, optical and electronic transport properties of two phases of graphene-like borophosphene are investigated using density functional theory. Graphene-like borophosphene, a honeycomb structure with equal ratio of boron and phosphorus atoms, is introduced in two isotropic and anisotropic phases. For this purpose, band structure, partial density of states, Young’s modulus, Poisson ratios, dielectric function, and current-voltage characteristics are calculated and compared. The results show that the anisotropic phase of graphene-like borophosphene is semimetal and the isotropic phase is a semiconductor with a direct energy gap of 0.9 eV. Moreover, the Young’s modulus has the highest values for both phases in the zigzag and armchair directions of crystal, and the Poisson ratio has the lowest values in these two directions. Besides, optical properties of these two structures include electron energy loss spectroscopy, refractive index, extinction coefficient, optical conductivity and reflection coefficient for parallel and perpendicular polarization of electric fields respect to the sheets are computed by real and imaginary parts of dielectric function using random phase approximation. Plasmon’s energies are obtained 2.24 and 8.88 eV in the armchair direction and 9.01 eV in the zigzag direction for the anisotropic phase and for the isotropic phase, 3.38 and 9.12 eV are obtained in both directions. Both phases are transparent respect to visible light polarized in the perpendicular direction to the crystal, and the reflection and absorption are zero. Due to the selective transmission / absorption / reflection of the electromagnetic wave in the crystals, this material is suggested as a suitable candidate in the fabrication of nano optoelectronic devices. Furthermore, Ohmic behavior is observed in current-voltage characteristics of the isotropic phase after the threshold bias voltage of 0.9 V. As a result of the high Fermi velocity of charge carriers in the anisotropic phase of borophosphene ( ), this material can be used in nanoelectronic devices.


K S Novoselov, A K Geim, S V Morozov, D Jiang, Y Zhang, S V Dubonos, I V Grigorieva, A A Firsov,‎‏‏‎ Science 306 (2004) 666.‎

‎X R Hu, J M Zheng, and Z Y Ren, Front. Phys. 13 (2017) 137302.‎

‎G Liu, X L Lei, M S Wu, B Xu, and C Y Ouyang, J. Phys.: Condens. Matter 26 (2014) 355007. ‎

‎G Liu, S B Liu, B Xu, C Y Ouyang, H Y Song, S Guan, and S A Yang, J. Phys. Chem. Lett. 6 ‎‎(2015) 4936. ‎

‎K Watanabe, T Taniguchi, and H Kanda, Nat. Mater. 3 (2004) 404. ‎

‎Q H Wang, K Kalantar-Zadeh, A Kis, J N Coleman, and M S Strano, Nat. Nano technol. 7 (2012) ‎‎699.‎

‎A J Mannix, et al., Science 350 (2015) 1513.‎

‎B Feng, J Zhang, Q Zhong, et al., Nature Chem. 8 (2016) 563.‎

‎Z Zhang, Y Yang, G Gao, B I Yakobson, Angew. Chem. Int. Ed. 54 (2015) 13022. ‎

10. ‎W Xiaojun, D Jun, Z Yu, Z Zhiwen, Y Jinlong, and C Z Xiao, ACS Nano 6, 8 (2012) 7443. ‎

11. ‎ Z Zhang, E S Penev, B I Yakobson, Chem. Soc. Rev. 46, 22 (2017) 6746. ‎

12. L Kong, K Wu, and L Chen, Front. Phys. 13,3 (2018)138105. ‎

13. X Liu, Z Zhang, L Wang, B I Yakobson, and M C Hersam, Nat. Mater. 17,9 (2018) 783. ‎

14. ‎W Li, L Kong, C Chen, J Gou, S Sheng, W Zhang, H Li, L Chen, P Cheng, K Wu, Science ‎Bulletin 63 (2018) 282.‎

15. ‎‏‏Y Zhang, J Kang, F Zheng, P Gao, S Zhang, and L Wan‏ ‏J. Phys. Chem. Lett. 10, 21 ‎‏)‏‎2019‎‏ (‏‎6656‎‏.‏

16. ‎ Z Zhu, X Cai, C Niu, C Wang and Y Jia, Appl. Phys. Lett. 109 (2016) 153107. ‎

17. ‎P Giannozzi, et al., J. Phys. Condens. Matter 21 (2009) 395502.

18. ‎H J Monkhorst, J D Pack, Phys. Rev. B 13 (1976) 5188.‎

19. ‎ T Farajollahpour, Z Faraei, and S A Jafari, Phys. Rev. B 99 (2019) 235150.‎

‎20. R Ebrahimi-Jaberi, J Nematollahi, H Gharagoozloo, S Jalali-Asadabadi, M Jamal, Iran. J. Phys. Res. 19, 1 ‎‎(2019) 37.‎

21. ‎Z Wang, T Lü, H Wang, et al., Front. Phys. 14 (2019) 33403.‎

22. ‎ C A Drax1, J O Sofo, Computer Physics Communications 175 (2006) 1.‎

23. ‎A Ferretti, B Bonferroni, A Calzolari, and M Buongiorno Nardelli, http://www.wannier-‎‎

24. ‏S Datta, “Electronic Transport in Mesoscopic Systems”, Cambridge university press, (1997).

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