Hydrogenated antimonene as quantum spin Hall insulator:A first-principles study
|
摘要
Using first-principles calculations based on density functional theory(DFT), the structural and electronic properties of hydrogenated antimonene have been systematically investigated. Phonon dispersion and molecular dynamics(MD)simulation reveal that fully hydrogenated(FH) antimonene has high dynamic stability and could be synthesized. A newσ-type Dirac cone related to Sb-px,y orbitals is found in FH antimonene, which is robust to tensile strain. Noticeably, the spin orbital coupling(SOC) opens a quantum spin Hall(QSH) gap of 425 meV at the Dirac cone, sufficiently large for practical applications at room temperature. Semi-hydrogenated antimonene is a non-magnetic metal. Our results show that FH antimonene may have great potential applications in next generation high-performance devices.
Using first-principles calculations based on density functional theory(DFT), the structural and electronic properties of hydrogenated antimonene have been systematically investigated. Phonon dispersion and molecular dynamics(MD)simulation reveal that fully hydrogenated(FH) antimonene has high dynamic stability and could be synthesized. A newσ-type Dirac cone related to Sb-px,y orbitals is found in FH antimonene, which is robust to tensile strain. Noticeably, the spin orbital coupling(SOC) opens a quantum spin Hall(QSH) gap of 425 meV at the Dirac cone, sufficiently large for practical applications at room temperature. Semi-hydrogenated antimonene is a non-magnetic metal. Our results show that FH antimonene may have great potential applications in next generation high-performance devices.
Using first-principles calculations based on density functional theory(DFT), the structural and electronic properties of hydrogenated antimonene have been systematically investigated. Phonon dispersion and molecular dynamics(MD)simulation reveal that fully hydrogenated(FH) antimonene has high dynamic stability and could be synthesized. A newσ-type Dirac cone related to Sb-px,y orbitals is found in FH antimonene, which is robust to tensile strain. Noticeably, the spin orbital coupling(SOC) opens a quantum spin Hall(QSH) gap of 425 meV at the Dirac cone, sufficiently large for practical applications at room temperature. Semi-hydrogenated antimonene is a non-magnetic metal. Our results show that FH antimonene may have great potential applications in next generation high-performance devices.
引文
[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] Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S2012 Nat. Nanotechnol. 7 699
[3] Balendhran S, Walia S, Nili H, Sriram S and Bhaskaran M 2015 Small11640
[4] Saxena S, Chaudhary R P and Shukla S 2016 Sci. Rep. 6 31073
[5] Pan J, Guo C G, Song C S, Lai X F, Li H, Zhao W, Zhang H, Mu G, Bu K J, Lin T Q, Xie X M, Chen M W and Huang F Q 2017 J. Am. Chem.Soc. 139 4623
[6] Wang F Q, Zhang S H, Yu J B and Wang Q 2015 Nanoscale 7 15962
[7] Pumera M 2011 Energy Environ. Sci. 4 668
[8] Liu Y X, Dong X C and Chen P 2012 Chem. Soc. Rev. 41 2283
[9] Zhang S L, Yan Z, Li Y F, Chen Z F and Zeng H B 2015 Angew. Chem.127 3155
[10] Castellanos-Gomez A, Roldan R, Cappelluti E, Buscema M, Guinea F,van der Zant H S J and Steele G A 2013 Nano Lett. 13 5361
[11] Cheng Y C, Zhu Z Y, Mi W B, Guo Z B and Schwingenschologl U2013 Phy. Rev. B 87 100401(R)
[12] Wang J Z, Yang T, Zhang Z D and Yang L 2018 Appl. Phys. Lett. 112213104
[13] Tang Q, Zhou Z and Chen Z F 2013 Nanoscale 5 4541
[14] Liu Q H, Zhang X W, Abdalla L B, Fazzio A and Zunger A 2015 Nano Lett. 15 1222
[15] Zhang S L, Hu Y H, Hu Z Y, Cai B and Zeng H B 2015 Appl. Phys.Lett. 107 022102
[16] Tang W C, Sun M L, Ren Q Q, Wang S K and Yu J 2016 Appl. Surf.Sci. 376 286
[17] Yuan J H, Xie Q X, Yu N N and Wang J F 2017 Appl. Surf. Sci. 394625
[18] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys:Condens. Matter21 395502
[19] Giannozzi P, Andreussi O, Brumme T, et al. 2017 J. Phys:Condens.Matter 29 465901
[20] Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[21] Dal Corso A and Conte A M 2005 Phys. Rev. B 71 115106
[22] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24] Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev.Mod. Phys. 73 515
[25] Kunc K and Martin R M 1982 Phys. Rev. Lett. 48 406
[26] Wang X Q, Li H D and Wang J T 2012 Phys. Chem. Chem. Phys. 143031
[27] Li S S and Zhang C W 2016 Mater. Chem. Phys. 173 246
[28] Ares P, Aguilar-Galindo F, Rodriguez-San-Miguel D, Aldave D A,Diaz-Tendero S, Alcami M, Martin F, Gomez-Herrero J and Zamora F 2016 Adv. Mater. 28 6332
[29] Kane C L and Mele E J 2005 Phys. Rev. Lett. 95 226801
[30] Fu L and Kane C L 2007 Phys. Rev. B 76 045302
[31] Zhang Q Y and Schwingenschlogl U 2016 Phys. Rev. B 93 045312
[32] Fu B T, Ge Y F, Su W Y, Guo W and Liu C C 2016 Sci. Rep. 6 30003
[33] Xu Y, Yan B H, Zhang H J, Wang J, Xu G, Tang P Z, Duan W H and Zhang S C 2013 Phys. Rev. Lett. 111 136804
[34] Si C, Liu J W, Xu Y, Wu J, Gu B L and Duan W H 2014 Phys. Rev. B89 115429
[2] Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S2012 Nat. Nanotechnol. 7 699
[3] Balendhran S, Walia S, Nili H, Sriram S and Bhaskaran M 2015 Small11640
[4] Saxena S, Chaudhary R P and Shukla S 2016 Sci. Rep. 6 31073
[5] Pan J, Guo C G, Song C S, Lai X F, Li H, Zhao W, Zhang H, Mu G, Bu K J, Lin T Q, Xie X M, Chen M W and Huang F Q 2017 J. Am. Chem.Soc. 139 4623
[6] Wang F Q, Zhang S H, Yu J B and Wang Q 2015 Nanoscale 7 15962
[7] Pumera M 2011 Energy Environ. Sci. 4 668
[8] Liu Y X, Dong X C and Chen P 2012 Chem. Soc. Rev. 41 2283
[9] Zhang S L, Yan Z, Li Y F, Chen Z F and Zeng H B 2015 Angew. Chem.127 3155
[10] Castellanos-Gomez A, Roldan R, Cappelluti E, Buscema M, Guinea F,van der Zant H S J and Steele G A 2013 Nano Lett. 13 5361
[11] Cheng Y C, Zhu Z Y, Mi W B, Guo Z B and Schwingenschologl U2013 Phy. Rev. B 87 100401(R)
[12] Wang J Z, Yang T, Zhang Z D and Yang L 2018 Appl. Phys. Lett. 112213104
[13] Tang Q, Zhou Z and Chen Z F 2013 Nanoscale 5 4541
[14] Liu Q H, Zhang X W, Abdalla L B, Fazzio A and Zunger A 2015 Nano Lett. 15 1222
[15] Zhang S L, Hu Y H, Hu Z Y, Cai B and Zeng H B 2015 Appl. Phys.Lett. 107 022102
[16] Tang W C, Sun M L, Ren Q Q, Wang S K and Yu J 2016 Appl. Surf.Sci. 376 286
[17] Yuan J H, Xie Q X, Yu N N and Wang J F 2017 Appl. Surf. Sci. 394625
[18] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys:Condens. Matter21 395502
[19] Giannozzi P, Andreussi O, Brumme T, et al. 2017 J. Phys:Condens.Matter 29 465901
[20] Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[21] Dal Corso A and Conte A M 2005 Phys. Rev. B 71 115106
[22] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24] Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev.Mod. Phys. 73 515
[25] Kunc K and Martin R M 1982 Phys. Rev. Lett. 48 406
[26] Wang X Q, Li H D and Wang J T 2012 Phys. Chem. Chem. Phys. 143031
[27] Li S S and Zhang C W 2016 Mater. Chem. Phys. 173 246
[28] Ares P, Aguilar-Galindo F, Rodriguez-San-Miguel D, Aldave D A,Diaz-Tendero S, Alcami M, Martin F, Gomez-Herrero J and Zamora F 2016 Adv. Mater. 28 6332
[29] Kane C L and Mele E J 2005 Phys. Rev. Lett. 95 226801
[30] Fu L and Kane C L 2007 Phys. Rev. B 76 045302
[31] Zhang Q Y and Schwingenschlogl U 2016 Phys. Rev. B 93 045312
[32] Fu B T, Ge Y F, Su W Y, Guo W and Liu C C 2016 Sci. Rep. 6 30003
[33] Xu Y, Yan B H, Zhang H J, Wang J, Xu G, Tang P Z, Duan W H and Zhang S C 2013 Phys. Rev. Lett. 111 136804
[34] Si C, Liu J W, Xu Y, Wu J, Gu B L and Duan W H 2014 Phys. Rev. B89 115429