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Using the density functional theory (DFT) with both the generalized gradient approximation (GGA) and HSE06 hybrid functional calculation, we have investigated the structural and electronic properties of hydrogenated bilayer silicene. Results show that the hydrogenated bilayer silicene may have three configurations: AA-chair-like, AB-chair-like and AA-boat-like forms; after hydrogenation the material properties change from zero band gap semimetal into an indirect band gap semiconductor with forbidden band widths of 1.208, 1.437, and 1.111 eV. We have performed a hybrid HSB06 functional calculation and the correction for the band gaps: 1.595, 1.785, and 1.592 eV. Further analysis of the hydrogenated bilayer silicene with a strained band gap, the relationship between strain and the band gap can be continuously adjusted. Possible applications may be found in future nano-electronic devices.
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] 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 97
[3] Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201
[4] Geim A K, Novoselov K S. 2007 Nat. Mater. 6 183
[5] Sofo J O, Chaudhari A S, Barber G D 2007 Phys. Rev. B 75 153401
[6] Nair R R, Ren W, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, Katsnelson M I, Cheng H M, Strupinski W, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S, Geim A K 2010 Small 6 2877
[7] Li Q Q, Zhang X, Wu J B, Lu Y, Tan P H, Feng Z H, Li J, Wei C, Liu Q B 2014 Acta Phys. Sin. 63 147802 (in Chinese) [厉巧巧, 张昕, 吴江滨, 鲁妍, 谭平恒, 冯志红, 李佳, 蔚翠, 刘庆斌 2014 物理学报 63 147802]
[8] Gao T H 2014 Acta Phys. Sin. 63 046102 (in Chinese) [高潭华 2014 物理学报 63 046102]
[9] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
[10] Xu W Y, Huang L, Que Y D, Li E, Zhang H G, Lin X, Wang Y L, Du S X, Gao H J 2014 Chin. Phys. B 23 098101
[11] Yang H, Shen C M, Tian Y, Wang G Q, Lin S X, Zhang Y, Gu C Z, Li J J, Gao H J 2014 Chin. Phys. B 23 096803
[12] Vogt P, Padova P D, Quaresima C, Avila J, Frantzeskakis E, Asensio M C, Resta A, Ealet B, Lay G L 2012 Phys. Rev. Lett. 108 155501
[13] Feng B, Ding, Z J, Meng S, Yao Y, He X, Cheng P, Chen L, Wu K 2012 Nano. Lett. 12 3507
[14] Lalmi B, Oughaddou H, Enriquez H, Kara A, Vizzinif S, Ealeta B, Aufraya B 2010 Appl. Phys. Lett. 97 223109
[15] Aufray B, Kara A, Vizzini S, Oughaddou H, Léandri C, Ealet B, Lay G L 2010 Appl. Phys. Lett. 96 183102
[16] Antoine F, Rainer F, Taisuke O, Kawai H Wang Y, Yamada-Takamura Y 2012 Phys. Rev. Lett. 108 245501
[17] Meng L, Wang Y, Zhang L, Du S, Wu R, Li L, Zhang Yi, Li G, Zhou H, Hofer W A, Gao H J 2013 Nano. Lett. 13 685
[18] Wang R, Wang S F, Wu X Z arXiv:1305.4789v2 [cond-mat.mes-hall][2014-8-25]
[19] Kamal C, Chakrabarti A, Banerjee A, Deb S K 2013 J Phys: Condens. Matter. 25 085508
[20] Houssa M, Pourtois G, Afanas'ev V V, Stesmans A 2010 Appl. Phys. Lett. 97 112106
[21] Houssa M, Scalise E, Sankaran K, Pourtois G Afanas'ev V V, Stesmans A 2011 Appl. Phys. Lett. 98 223107
[22] Quhe R G, Fei R X, Liu Q H, Zheng J X, Li H, Xu C Y, Ni Z Y, Wang Y Y, Yu D P, Gao Z X, Lu J 2012 Sci.Rep. 2 853
[23] Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano. Lett. 12 113
[24] Blöchl P E 1994 Phys. Rev. B 50 17953
[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[27] Kresse G, Furthmller J. 1996 Comput. Mater. Sci. 6 15
[28] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[29] Monkhorst H J, Pack J D. 1976 Phys. Rev. B 13 5188
[30] Feynman R P 1939 Phys .Rev. 56 340
[31] Zhang P, Li X D, Hu C H, Zhu Z Z 2012 Phys. Lett. A 376 1230
[32] Cheng G, Liu P F, Li Z T 2013 Chin. Phys. B 22 046201
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] 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 97
[3] Zhang Y, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201
[4] Geim A K, Novoselov K S. 2007 Nat. Mater. 6 183
[5] Sofo J O, Chaudhari A S, Barber G D 2007 Phys. Rev. B 75 153401
[6] Nair R R, Ren W, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, Katsnelson M I, Cheng H M, Strupinski W, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S, Geim A K 2010 Small 6 2877
[7] Li Q Q, Zhang X, Wu J B, Lu Y, Tan P H, Feng Z H, Li J, Wei C, Liu Q B 2014 Acta Phys. Sin. 63 147802 (in Chinese) [厉巧巧, 张昕, 吴江滨, 鲁妍, 谭平恒, 冯志红, 李佳, 蔚翠, 刘庆斌 2014 物理学报 63 147802]
[8] Gao T H 2014 Acta Phys. Sin. 63 046102 (in Chinese) [高潭华 2014 物理学报 63 046102]
[9] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
[10] Xu W Y, Huang L, Que Y D, Li E, Zhang H G, Lin X, Wang Y L, Du S X, Gao H J 2014 Chin. Phys. B 23 098101
[11] Yang H, Shen C M, Tian Y, Wang G Q, Lin S X, Zhang Y, Gu C Z, Li J J, Gao H J 2014 Chin. Phys. B 23 096803
[12] Vogt P, Padova P D, Quaresima C, Avila J, Frantzeskakis E, Asensio M C, Resta A, Ealet B, Lay G L 2012 Phys. Rev. Lett. 108 155501
[13] Feng B, Ding, Z J, Meng S, Yao Y, He X, Cheng P, Chen L, Wu K 2012 Nano. Lett. 12 3507
[14] Lalmi B, Oughaddou H, Enriquez H, Kara A, Vizzinif S, Ealeta B, Aufraya B 2010 Appl. Phys. Lett. 97 223109
[15] Aufray B, Kara A, Vizzini S, Oughaddou H, Léandri C, Ealet B, Lay G L 2010 Appl. Phys. Lett. 96 183102
[16] Antoine F, Rainer F, Taisuke O, Kawai H Wang Y, Yamada-Takamura Y 2012 Phys. Rev. Lett. 108 245501
[17] Meng L, Wang Y, Zhang L, Du S, Wu R, Li L, Zhang Yi, Li G, Zhou H, Hofer W A, Gao H J 2013 Nano. Lett. 13 685
[18] Wang R, Wang S F, Wu X Z arXiv:1305.4789v2 [cond-mat.mes-hall][2014-8-25]
[19] Kamal C, Chakrabarti A, Banerjee A, Deb S K 2013 J Phys: Condens. Matter. 25 085508
[20] Houssa M, Pourtois G, Afanas'ev V V, Stesmans A 2010 Appl. Phys. Lett. 97 112106
[21] Houssa M, Scalise E, Sankaran K, Pourtois G Afanas'ev V V, Stesmans A 2011 Appl. Phys. Lett. 98 223107
[22] Quhe R G, Fei R X, Liu Q H, Zheng J X, Li H, Xu C Y, Ni Z Y, Wang Y Y, Yu D P, Gao Z X, Lu J 2012 Sci.Rep. 2 853
[23] Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano. Lett. 12 113
[24] Blöchl P E 1994 Phys. Rev. B 50 17953
[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[26] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[27] Kresse G, Furthmller J. 1996 Comput. Mater. Sci. 6 15
[28] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[29] Monkhorst H J, Pack J D. 1976 Phys. Rev. B 13 5188
[30] Feynman R P 1939 Phys .Rev. 56 340
[31] Zhang P, Li X D, Hu C H, Zhu Z Z 2012 Phys. Lett. A 376 1230
[32] Cheng G, Liu P F, Li Z T 2013 Chin. Phys. B 22 046201
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