-
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.
- PACS:
68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 73.90.+f (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures) 73.20.At (Surface states, band structure, electron density of states) 71.15.Nc (Total energy and cohesive energy calculations) [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
-
[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
期刊类型引用(2)
1. 李丽萍，李朔，张聪颖，张云光，李桂霞. 线缺陷对硅烯力学性能的影响. 原子与分子物理学报. 2021(02): 67-72 . 
百度学术2. 郑超，徐建刚，张云光，李桂霞. 空位缺陷对单层硅烯薄膜力学性能的影响. 原子与分子物理学报. 2018(02): 321-327 . 百度学术其他类型引用(2)
Catalog
Metrics
- Abstract views: 7987
- PDF Downloads: 324
- Cited By: 4
下载:
