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Chin. Phys. B, 2020, Vol. 29(9): 096301    DOI: 10.1088/1674-1056/ab9bff

Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation

Wenyu Fang(方文玉)1, Wenbin Kang(康文斌)1,2, Jun Zhao(赵军)1,2, Pengcheng Zhang(张鹏程)1
1 School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China;
2 Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 442000, China
Abstract  By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated chemically, B3X (X=F, Cl) in a systematical manner. As revealed from the results of formation energy, phonon dispersion, and molecular dynamics simulation study, all the borophene decorated chemically were superior and able to be fabricated. In the present study, triangular borophene was reported to be converted into Dirac-like materials when functionalized by F and Cl exhibiting narrow direct band gaps as 0.19 eV and 0.17 eV, separately. Significant light absorption was assessed in the visible light and ultraviolet region. According the mentioned findings, these two-dimensional (2D) materials show large and wide promising applications for future nanoelectronics and optoelectronics.
Keywords:  triangular borophene      dirac material      electronic structure      first-principles calculation  
Received:  21 May 2020      Revised:  11 June 2020      Published:  05 September 2020
PACS: (First-principles theory)  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  
  78.20.Bh (Theory, models, and numerical simulation)  
  78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11947006) and the Cultivating Project for Young Scholar at Hubei University of Medicine, China (Grant No. 2018QDJZR22).
Corresponding Authors:  Jun Zhao, Pengcheng Zhang     E-mail:;

Cite this article: 

Wenyu Fang(方文玉), Wenbin Kang(康文斌), Jun Zhao(赵军), Pengcheng Zhang(张鹏程) Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation 2020 Chin. Phys. B 29 096301

[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[2] Van Noorden R 2006 Nature 442 228
[3] Luk'yanchuk I A and Kopelevich Y 2006 Phys. Rev. Lett. 97 256801
[4] Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y and Yuan J 2019 Adv. Funct. Mater. 29 1807398
[5] Fu N W, Ji C L, Yi L, Xin M Z, Xue J W, Yu F C, Jian L Chun L W, Ming L Z and Liang M M 2019 Chin. Phys. B 28 047101
[6] Yan F G and Yong L 2019 Chin. Phys. B 28 077104
[7] Karthikeyan J, Ranawat Y S, Murugan P, Kumar V 2018 Nanoscale 10 17198
[8] Yuan J H, Yu N N, Xue K H, Miao X S 2017 Appl. Surf. Sci. 409 85
[9] Hashimoto A, Suenaga K, Gloter A, Urita K and Iijima S 2004 Nature 430 870
[10] Zhu Y L, Yuan J H, Song Y Q, Wang S, Xue K H, Xu M, Cheng X M and Miao X S 2019 J. Mater. Sci. 54 11485
[11] Shih P H, Chiu Y H, Wu J Y, Shyu F L, Lin M F 2017 Sci. Rep. 7 40600
[12] Chaudhary R P, Saxena S and Shukla S 2016 Nanotechnology 27 495701
[13] Wu L, Wang J, Lu J, Liu D, Yang N, Huang H, Chu P K and Yu X F 2018 Small e1801405
[14] Zhang S, Yan Z, Li Y, Chen Z and Zeng H 2015 Angew. Chem. Int. Ed. Engl. 54 3112
[15] Wang X, Song J and Qu J 2019 Angew. Chem. Int. Ed. Engl. 58 1574
[16] Zhao Y, Li X, Liu J, Zhang C and Wang Q 2018 J. Phys. Chem. Lett. 9 1815
[17] Carrete J, Gallego L J and Mingo N 2017 J. Phys. Chem. Lett. 8 1375
[18] Tang W, Sun M, Ren Q, Wang S and Yu J 2016 Appl. Surf. Sci. 376 286
[19] Yuan J, Xie Q, Yu N and Wang J 2017 Appl. Surf. Sci. 394 625
[20] Wu R, Drozdov I K, Eltinge S, Zahl P, Ismail-Beigi S, Bozovic I and Gozar A 2019 Nat. Nanotechnol. 14 44
[21] Sheng S, Wu J B, Cong X, Zhong Q, Li W, Hu W, Gou J, Cheng P, Tan P H, Chen L and Wu K 2019 ACS Nano 13 4133
[22] Tang H and Ismail-Beigi S 2007 Phys. Rev. Lett. 99 115501
[23] Qiu G, Xiao Q, Hu Y, Qin W, Wang D 2004 J. Colloid Interface Sci. 270 127
[24] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106
[26] Song Y Q, Yuan J H, Li L H, Xu M, Wang J F, Xue K H, Miao X S 2019 Nanoscale 11 1131
[27] Zhen-Ye Z, Si-Qi W and Yan-Ming F 2016 Chin. Phys. Lett. 33 026302
[28] Yuan J, Yu N, Xue K and Miao X 2017 RSC Adv. 7 8654
[29] Fan M, Wen Y, Ye D, Jin Z, Zhao P, Chen D, Lu X, He Q 2019 Adv. Healthc. Mater. 8 e1900157
[30] Zhao J, Li Y and Ma J 2016 Nanoscale 8 9657
[31] Fang W Y, Li P A, Yuan J H, Xue K H and Wang J F 2020 J. Electron. Mater. 49 959
[32] Yu Y, Chen C L, Zhao G D, Zheng X L and Zhu X H 2014 Chin. Phys. Lett. 31 106301
[33] Peng R, Ma Y, He Z, Huang B, Kou L and Dai Y 2019 Nano Lett. 19 1227
[34] Lee C, Wei X, Kysar J W and Hone J 2008 Science 321 385
[35] Castellanos-Gomez A, Poot M, Steele G A, Van Der Zant H S, Agrait N and Rubio-Bollinger G 2012 Adv. Mater. 24 772
[36] Li L and Yang J 2017 Nanotechnology 28 475701
[37] Li Y, Yu C, Gan Y, Kong Y, Jiang P, Zou D F, Li P, Yu X F, Wu R, Zhao H, Gao C F and Li J 2019 Nanotechnology 30 335703
[38] Liu L, Zhang J, Zhao J and Liu F 2012 Nanoscale 4 5910
[39] Kang J, Sahin H and Peeters F M 2015 Phys. Chem. Chem. Phys. 17 27742
[40] Zhang D, Xiong Y, Cheng J, Chai J, Liu T, Ba X, Ullah S, Zheng G, Yan M and Cao M 2020 Sci. Bull. 65 138
[41] Hua C, Sheng F, Hu Q, Xu Z A, Lu Y and Zheng Y 2018 J. Phys. Chem. Lett. 9 6695
[42] Feng S Q, Li J Y and Cheng X L 2015 Chin. Phys. Lett. 32 036301
[43] Weick G, Woollacott C, Barnes W L, Hess O and Mariani E 2013 Phys. Rev. Lett. 110 106801
[44] Zhang Y, Kang J, Zheng F, Gao P F, Zhang S L and Wang L W 2019 J. Phys. Chem. Lett. 10 6656
[45] Xu L C, Du A and Kou L 2016 Phys. Chem. Chem. Phys. 18 27284
[46] Fang W Y, Zhang P C, Zhao J and Kang W B 2020 Acta Phys. Sin. 69 056301 (in Chinese)
[47] Wang Y F and Li X W 2018 Acta Phys. Sin. 67 116301 (in Chinese)
[48] Mogulkoc A, Mogulkoc Y, Kecik D and Durgun E 2018 Phys. Chem. Chem. Phys. 20 21043
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