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基于密度泛函理论的第一性原理计算，研究了V族二维层状材料SbAs和BiSb在全氢化和全氟化后体系的晶体结构、稳定性和电子结构.计算结果表明，全氢化后SbAs和BiSb由buckled结构转变为准平面结构，而全氟化后则转变为low-buckled结构.同时，本征、全氢化和全氟化的SbAs和BiSb均具有很好的稳定性，具备实验合成的可能性.电子结构的分析表明，全氢化和全氟化后SbAs和BiSb均由宽带隙半导体转变为窄带隙的直隙半导体，且其能带结构仍具有很好的线性色散.通过对准平面和low-buckled结构SbAs和BiSb电子结构的进一步分析，揭示了全氢化和全氟化后体系能带变化的原因.在h-BN衬底上的计算结果显示，由于两者间的弱耦合作用，使得全氢化和全氟化SbAs的直隙半导体特征得以保留，表明其在未来光电子设备等领域中具有广泛的应用前景.Using the first principle calculation based on the density functional theory, we systematically investigate the stabilities and the structural and electronic structures of fully hydrogenated and fully fluorinated SbAs and BiSb. The results show that the SbAs and BiSb transform the buckled structure into quasi-planar structure after being fully hydrogenated or low-buckled structure after being fully fluorinated. Stability studies show that both the SbAs and BiSb structures（intrinsic, full hydrogenated, and fully fluorinated) are highly stable, and thus likely to be obtained in experiment. The electronic structure study shows that both SbAs and BiSb turn from wide band gap semiconductors into narrow direct-gap semiconductors after being fully hydrogenated and fully fluorinated, meanwhile the band structures still have good linear dispersion. Based on further analyses of the electronic structures of quasi-planar or low-buckled SbAs and BiSb, the reasons for the changes of band structures are revealed. Calculations show that the fX-SbAs（X=H, F) films on h-BN substrate can maintain the direct band gap characteristics because of the weak coupling between them, indicating that they may have great applications in the field of optoelectronic devices in the future.
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Keywords:
- two-dimensional materials of pnictogens /
- first principle calculation /
- surface regulation /
- electronic structure
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[21] Perdew J P, Wang Y 1991 Phys. Rev. B 45 13244
[22] Blöchl P E 1994 Phys. Rev. B 50 17953
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
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[28] Zhang R W, Zhang C W, Ji W X, Li S S, Hu S J, Yan S S, Li P, Wang P J, Li F 2015 New J. Phys. 17 083036
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197
[2] Splendiani A, Sun L, Zhang Y B, Li T S, Kim J, Chim C Y, Galli G, Wang F 2010 Nano Lett. 10 1271
[3] Sun Y F, Gao S, Xie Y 2014 Chem. Soc. Rev. 43 530
[4] Ribeiro R M, Pereira Vitor M, Peres N M R, Briddon P R, Castro Neto A H 2009 New J. Phys. 11 115002
[5] Kim S C, Yang S R E 2014 Ann. Phys. 347 21
[6] Chen K, Wang X M, Xu J B, Pan L J, Wang X R, Shi Y 2012 J. Phys. Chem. C 116 6259
[7] Dutta S, Manna A K, Pati S K 2009 Phys. Rev. Lett. 102 194
[8] Elias D C, Nair R R, Mohiuddin T M G, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Geim A K, Novoselov K S 2009 Science 323 610
[9] Gao N, Zheng W T, Jiang Q 2012 Phys. Chem. Chem. Phys. 14 257
[10] Zhang S L, Yan Z, Li Y F, Chen Z F, Zeng H B 2015 Angew. Chem.-Int. Edit. 54 3112
[11] Kamal C, Ezawa M 2015 Phys. Rev. B 91 085423
[12] Akturk O U, Ozcelik V O, Ciraci S 2015 Phys. Rev. B 91 235446
[13] Li Y, Chen X 2014 2D Mater. 1 031002
[14] Zhang S L, Hu Y H, Hu Z Y, Zeng H B 2015 Appl. Phys. Lett. 107 022102
[15] Wang Y P, Ji W X, Zhang C W, Li P, Li F, Ren M J, Chen X L, Yuan M, Wang P J 2015 Sci. Rep. 6 20342
[16] Tang W C, Sun M L, Ren Q Q, Wang S K, Yu J 2016 Appl. Surf. Sci. 376 286
[17] Song Z G, Liu C C, Yang J B, Han J Z, Ye M, Fu B T, Yang Y C, Niu Q, Lu J, Yao Y G 2014 NPG Asia Mater. 6 e147
[18] L H Y, Liu H J, Tan X J, Pan L, Wen Y W, Shi J, Tang X F 2012 Nanoscale 4 511
[19] Cho H S, Shi D L, Guo Y, Lian L, Ren Z F, Poudel B, Song Y, Abot J L, Singh D, Routbort J, Wang L M, Ewing R C 2008 J. Appl. Phys. 104 074302
[20] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[21] Perdew J P, Wang Y 1991 Phys. Rev. B 45 13244
[22] Blöchl P E 1994 Phys. Rev. B 50 17953
[23] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[24] Wang J Y, Deng S B, Liu Z F, Liu Z R 2015 Natl. Sci. Rev. 2 22
[25] Huang Y P, Yuan J M, Guo G, Mao Y L 2015 Acta Phys. Sin. 64 013101(in Chinese)[黄艳平, 袁健美, 郭刚, 毛宇亮2015 64 013101]
[26] Ribeiro R M, Pereira V M, Peres N M R, Briddon P R, Neto A H C 2009 New J. Phys. 11 115002
[27] Zhang R W, Zhang C W, Ji W X, Li S S, Yan S S, Hu S J, Li P, Wang P J, Li F 2016 Sci. Rep. 6 18879
[28] Zhang R W, Zhang C W, Ji W X, Li S S, Hu S J, Yan S S, Li P, Wang P J, Li F 2015 New J. Phys. 17 083036
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