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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°.
[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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[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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