Abstract
Among many two-dimensional materials, hexagonal boron nitride (h-BN) nanomaterials have attracted great attention due to their unique properties and potential applications. In this work, BN-related nanosheets, nanoribbons, and nanotubes are studied by density functional theory. Using energy band engineering, external strain and stacking are introduced into the above materials to tune the band gap. The modulation of the band gap of the BN sheet is linear under strain, and is reduced from 5.456 eV to 3.915 eV. At the same width of zigzag nanoribbons, the change in band gap is close to 3 eV when strain is applied, which will have potential applications in electronics, optoelectronics, stress sensors, and so on.
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K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, and A.A. Firsov, Science 306, 666–669 (2004).
K.S. Novoselov, V.I. Fal’Ko, L. Colombo, P.R. Gellert, M.G. Schwab, and K. Kim, Nature 490, 192–200 (2012).
C.L. Tan, X.H. Cao, X.J. Wu, Q.Y. He, J. Yang, X. Zhang, J.Z. Chen, W. Zhao, S.K. Han, G.H. Nam, M. Sindoro, and H. Zhang, Recent advances in ultrathin two-dimensional nanomaterials. Chem. Rev. 117, 6225–6331 (2017).
Q. Tang, Z. Zhou, and Z.F. Chen, Innovation and discovery of graphene-like materials via density-functional theory computations. WIREs Comput Mol Sci 5, 360–379 (2015).
X.L. Chen, Z.S. Zhou, B.C. Deng, Z.F. Wu, F.N. Xia, Y. Cao, L. Zhang, W. Huang, N. Wang, and L. Wang, Nano Today 27, 99–119 (2019).
T. Hartman, and Z. Sofer, ACS Nano 13, 8566–8576 (2019).
H. Huang, B. Jiang, X.M. Zou, X.Z. Zhao, and L. Liao, Science Bulletin 64, 1067–1079 (2019).
Y.J. Xu, Z. Shi, X.Y. Shi, K. Zhang, and H. Zhang, Nanoscale 11, 14491 (2019).
S. Poncé, W.B. Li, S. Reichardt, and F. Giustino, Rep Progress Phys 83, 036501 (2020).
P. Ares, J.J. Palacios, G. Abellán, J. Gómez-Herrero, and F. Zamora, Adv. Mater. 30, 1703771 (2018).
A.J. Lu, R.Q. Zhang, and S.T. Lee, Appl. Phys. Lett. 91, 263107 (2007).
C. Zhang, A. De Sarkar, and R.Q. Zhang, J. Phys. Chem. C 115, 23682 (2011).
N. Wang, J.J. He, K. Wang, Y.J. Zhao, T.G. Jiu, C.S. Huang, and Y.L. Li, Adv. Mater. 2019, 1803202.
Z.Y. Jia, Y.J. Li, Z.C. Zuo, H.B. Liu, C.S. Huang, and Y.L. Li, Acc. Chem. Res. 50, 2470–2478 (2017).
C.S. Huang, Y.J. Li, N. Wang, Y.R. Xue, Z.C. Zuo, H.B. Liu, and Y.L. Li, Chem. Rev. 118, 7744–7803 (2018).
J. Kang, Z.M. Wei, J.B. Li, and A.C.S. Appl, Mater. Interfaces 11, 2692–2706 (2019).
X. Zhang, Z.C. Lai, Q.L. Ma, and H. Zhang, Chem. Soc. Rev. 47, 3301 (2018).
S.Q. Ma, F. Li, and C.L. Jiang, J. Electron. Mater. 45, 5412 (2016).
S.Q. Ma, F. Li, J.G. Geng, M. Zhu, S.Y. Li, and J.G. Han, J. Electron. Mater. 47, 4615–4620 (2018).
S.Q. Ma, W.S. Ma, F. Li, M. Zhu, J.G. Geng, and M. Li, RSC Adv. 7, 41084 (2017).
S.Q. Ma, J.G. Han, F. Li, M. Zhu, J.G. Geng, and S.Y. Li, J. Electron. Mater. 48, 5125–5130 (2019).
S.Q. Ma, F. Li, and J.G. Geng, J. Electron. Mater. 46, 2241 (2017).
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I.E. Castelli, A. Cepellotti, G. Pizzi, and N. Marzari, Nat. Nanotechnol. 13, 246–252 (2018).
H.Z. Qu, S.Y. Guo, W.H. Zhou, S.L. Zhang, and I.E.E.E. Electron, IEEE Electon. Dev. Lett. 42, 66 (2021).
V. Sharma, H.L. Kagdada, P.K. Jha, P. Śpiewak, and K.J. Kurzydłowski, Renew. Sustain. Energy Rev. 120, 109622 (2020).
T.T. Li, C. He, W.X. Zhang, and A.C.S. Appl, Electron. Mater. 1, 34–43 (2019).
M.D. Esrafili, and F.A. Rad, Vacuum 166, 127–134 (2019).
X. Zhou, W. Chu, Y.N. Zhou, W.J. Sun, and Y. Xue, Appl. Surf. Sci. 439, 246–253 (2018).
C.M. Tang, X. Zhang, and X.F. Zhou, Phys. Chem. Chem. Phys. 19, 5570–5578 (2017).
N.C. Zhang, J. Ren, and X.J. Peng, Fullerenes Nanotubes Carbon Nanostruct 24, 298–304 (2016).
C.H. Jin, F. Lin, K. Suenaga, and S. Iijima, Phys. Rev. Lett. 102, 195505 (2009).
Y. Lin, T.V. Williams, and J.W. Connell, J. Phys. Chem. Lett. 1, 277–283 (2010).
L. Song, L.J. Ci, H. Lu, P.B. Sorokin, C.H. Jin, J. Ni, A.G. Kvashnin, D.G. Kvashnin, J. Lou, B.I. Yakobson, and P.M. Ajayan, Nano Lett. 10, 3209–3215 (2010).
Y.M. Shi, C. Hamsen, X.T. Jia, K.K. Kim, A. Reina, M. Hofmann, A.L. Hsu, K. Zhang, H.N. Li, Z.Y. Juang, M.S. Dresselhaus, L.J. Li, and J. Kong, Nano Lett. 10, 4134–4139 (2010).
K.H. Lee, H.J. Shin, J. Lee, I.Y. Lee, G.H. Kim, J.Y. Choi, and S.W. Kim, Nano Lett. 12, 714–718 (2012).
R.Z. Li, X.C. Wang, L. Peng, B.W. Jiang, J.J. Yang, D. Yan, J. Pu, B. Chi, and J. Li, J. Alloy. Compd. 843, 1–7 (2020).
D.L. Li, W.L. Li, and J.P. Zhang, Appl. Surf. Sci. 525, 146567 (2020).
X. Li, C. Huang, Y. Zhu, and C.L. Ma, Phys. Lett. A 384, 126483 (2020).
R. Han, F. Liu, X.F. Wang, M.H. Huang, W.X. Li, Y. Yamauchi, X.D. Sun, and Z.G. Huang, J. Mater. Chem. A 8, 14384–14399 (2020).
J.H. Meng, D.G. Wang, L.K. Cheng, M.L. Gao, and X.W. Zhang, Nanotechnology 30, 074003 (2019).
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
R.K. Ghosh, M. Brahma, and S. Mahapatra, IEEE Trans. Electron. Dev. 61, 2309 (2014).
Y.F. Li, and Z.F. Chen, J. Phys. Chem. C 118, 1148 (2014).
S. Grimme, J. Comput. Chem. 27, 1787 (2006).
J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
L. Hu, J. Zhao, and J.L. Yang, J. Phys. Condens. Matter 26, 335302 (2014).
Y. Zhang, X.J. Wu, Q.X. Li, and J.L. Yang, J. Phys. Chem. C 116, 9356 (2012).
S.Q. Ma, and F. Li, Appl. Mech. Mater. 799–800, 171–174 (2015).
M. Kan, J. Zhou, Q. Wang, Q. Sun, and P. Jena, Phys. Rev. B 84, 205412 (2011).
M. Segall, P. Linda, M. Probert et al., Illustrations and the CASTEP code. J. Phys. Condens. Matter 14, 2717–2743 (2002).
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Ma, S., Jiang, C., Song, Q. et al. Tunable Electronic Structure and Properties of h-BN Nanomaterials Under Elastic Strain. J. Electron. Mater. 51, 1663–1668 (2022). https://doi.org/10.1007/s11664-022-09433-w
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DOI: https://doi.org/10.1007/s11664-022-09433-w