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基于密度泛函理论的第一性原理方法研究了扭转形变对石墨烯吸附O体系结构稳定性、电子结构和光学性质，包括吸附能、带隙、吸收系数及反射率的影响.研究发现，吸附O原子后，距O原子最近的C原子被拔起，导致石墨烯平面发生扭曲.吸附能计算表明，扭转形变使石墨烯吸附O原子体系结构稳定性下降，而扭转程度对结构稳定性影响微弱.能带结构分析发现，O原子的吸附使石墨烯由金属变成半导体，扭转形变发生时，可实现其从半导体到金属、再到半导体特性的转变.扭转角为12°的吸附O原子体系为间接带隙，而其他出现带隙的体系均为直接带隙.与本征石墨烯受扭体系相比，吸附O原子体系的电子结构对扭转形变的敏感度降低，其中扭转角在10°–16°范围内变化时，带隙始终稳定在0.11 eV附近，即在此扭转角范围内始终对应窄带隙半导体.在光学性能中，受扭转形变的吸附体系吸收系数和反射率峰值较未受扭转形变石墨烯吸附O原子体系均减弱，且随着扭转程度的加剧，均出现红移到蓝移的转变.The effects of torsional deformation on the structural stability, the electronic structures and the optical properties, including adsorption energy, band gap, absorption coefficient and reflectivity of O atom adsorbed graphene are studied by using the first-principles calculations. Our results indicate that the C atom closest to O atom is pulled up, causing the graphene plane to be distorted after the O atom has been adsorbed. The adsorption energy calculations show that due to the adsorption of O atom, the structural stability of graphene system decreases, but the degree of torsion has a weak effect on the structural stability. The analysis of band structure shows that the adsorption of O atom causes the graphene to convert into a semiconductor from a metal. Torsional deformation makes it change from a semiconductor to a metal, and to a semiconductor. The O atom adsorption system with a torsion angle of 12° has an indirect band gap but the band gaps of other systems are all direct bandgaps. Compared with the intrinsic graphene torsion system, the adsorbed O atom system has an electronic structure that is less sensitive to torsional deformation. When the torsion angle changes from 10° to 16°, the bandgap is always stable at around 0.11 eV. And the adsorption system always corresponds to a narrow bandgap semiconductor in this torsion angle range. For optical properties, comparing with the O atoms adsorbed on graphene with the 0° torsion angle, the peaks of the absorption coefficient and the reflectivity of the system are reduced, and have a transform of red shift into blue shift in a torsion angle ranging from 2° to 20°.
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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] Castro A H, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[3] Novoselov K, Fal V, Colombo L, Gellert P, Schwab M, Kim K 2012 Nature 490 192
[4] Mayorov A S, Gorbachev R V, Morozov S V, Britnell L, Jalil R, Ponomarenko L A, Blake P, Novoselov K, Watanabe K, Taniguchi T, Geim A K 2011 Nano Lett. 11 2396
[5] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubons S V, Firsov A A 2005 Nature 438 197
[6] Gong K P, Du F, Xia Z H, Durstock M, Dai L M 2009 Science 323 760
[7] Yang L J, Jiang S J, Zhao Y, Zhu L, Chen S, Wang X Z, Wu Q, Ma J, Ma Y W, Hu Z 2011 Angew. Chem. Int. Ed. 50 7132
[8] Sun J P, Zhou K L, Liang X D 2015 Acta Phys. Sin. 64 018201 (in Chinese) [孙建平, 周科良, 良晓东 2015 64 018201]
[9] Prasai D, Tuberquia J C, Harl R R, Jennings G K, Bolotin K I 2012 ACS Nano 6 1102
[10] Pu N, Shi G, Liu Y, Sun X, Chang J, Sun C, Cer M, Chen C, Wang P, Peng Y, Wu C, Lawes S 2015 J. Power Sources 282 248
[11] Zhou S, Liu G L, Fan D Z 2017 Physica B 506 156
[12] Shenoy V B, Reddy C D, Ramasubramaniam A, Zhang Y W 2008 Phys. Rev. Lett. 101 245501
[13] Han M Y, Ouml, Zyilmaz B, Zhang Y, Kim P 2007 Phys. Rev. Lett. 98 206805
[14] Singh A K, Penev E S, Yakobson B I 2010 ACS Nano 4 2510
[15] Li J, Zhang Z H, Wang C Z, Deng X Q, Fan Z Q 2012 Acta Phys. Sin. 61 056103 (in Chinese) [李骏, 张振华, 王成志, 邓小清, 范志强 2012 61 056103]
[16] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[17] Perdew J P, Burke K 1996 Phys. Rev. Lett. 77 3865
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[20] Shanno D F 1970 Math. Comp. 24 647
[21] Carlsson J M, Scheffler M 2006 Phys. Rev. Lett. 96 046806
[22] Jin F, Zhang Z Y, Wang C Z, Deng X Q, Fan Z Q 2012 Acta Phys. Sin. 61 036103 (in Chinese) [金峰, 张振华, 王成志, 邓小清, 范志强 2012 61 036103]
[23] Avouris P, Chen Z, Perebeinos V 2007 Nat. Nanotech. 2 605
[24] Sun J P, Miu Y M, Cao X C 2013 Acta Phys. Sin. 62 036301 (in Chinese) [孙建平, 缪应蒙, 曹相春 2013 62 036301]
[25] Yu Z, Dang Z, Ke X Z, Cui Z 2016 Acta Phys. Sin. 65 248103 (in Chinese) [禹忠, 党忠, 柯熙政, 崔真 2016 65 248103]
[26] Varyhalov A, Sanchez B J, Shikin A M, Biswas C, Vescovo E, Rybkin A, Marchenko D, Rader O 2008 Phys. Rev. Lett. 101 157601
[27] Bao C, Yao W, Wang E, Chen C, Avila J, Asensio M C, Zhou S Y 2017 Nano Let. 17 1564
[28] Horiuchi S, Gotou T, Fujiwara M, Sotoaka R, Hirata M, Kimoto K, Asaka T, Yokosawa T, Matsui Y, Watanabe K, Sekita M 2003 Jpn. J. Appl. Phys. 42 L1073
[29] Balog R, Jørgensen B, Nilsson L, Andersen M, Rienks E, Bianchi M, Fanetti M, Laegsgaard E, Baraldi A, Lizzit S, Sljivancanin Z, Besenbacher F, Hammer B, Pedersen T G, Hofmann P, Hornekaer L 2010 Nat. Mater. 9 315
[30] Eroms J, Weiss D 2009 New J. Phys. 11 095021
[31] Kim M, Safron N S, Han E, Arnold M S, Gopalan P 2010 Nano Lett. 10 1125
[32] Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
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