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为了研究稀土掺杂对单层MoS2电子结构的影响,文章基于密度泛函理论框架下的第一性原理,采用平面波赝势方法分别计算了本征及La,Ce,Nd掺杂单层MoS2的晶格参数、能带结构、态密度和差分电荷密度. 计算发现,稀土掺杂所引起的晶格畸变与杂质原子的共价半径大小有关,La 杂质附近的键长变化最大,Nd杂质附近的键长变化最小. 能带结构分析表明,La 掺杂可以在MoS2的禁带中引入3个能级,Ce 掺杂可以形成6个新能级,Nd掺杂可以形成4 个能级,并对杂质能级属性进行了初步分析. 差分电荷密度分布显示,稀土掺杂可以使单层MoS2 中的电子分布发生改变,尤其是f电子的存在会使差分电荷密度呈现出反差极大的物理图象.
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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] Geim A K 2009 Science 324 1530
[3] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[4] Neto A H C, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109
[5] Bonaccorso F, Sun Z, Hasan T, Ferrari A C 2010 Nat. Photon. 4 611
[6] Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[7] Liu K K, Zhang W J, Lee Y H, Lin Y C, Chang M T, Su C Y, Chang C S, Li H, Shi Y M, Zhang H, Lai C S, Li L J 2012 Nano Lett. 12 1538
[8] Ellis J K, Lucero M J, Scuseria G E 2011 Appl. Phys. Lett. 99 261908
[9] Kadantsev E S, Hawrylak P 2012 Sol. Stat. Commun. 152 909
[10] Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M, Chhowalla M 2011 Nano Lett. 11 5111
[11] Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C, Galli G, Wang F 2010 Nano Lett. 10 1271
[12] Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 PNAS 102 10451
[13] Zeng Z Y, Yin Z Y, Huang X, Li H, He Q, Lu G, Boey F, Zhang H 2011 Angew. Chem. Int. Ed. 50 11093
[14] Coleman J N, Lotya M, O’Neill A 2011 Science 331 568
[15] Lee Y H, Zhang X Q, Zhang W J, Chang M T, Lin C T, Chang K D, Yu Y C, Wang J T W, Chang C S, Li L J, Lin T W 2012 Adv. Mater. 24 2320
[16] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotech. 6 147
[17] Radisavljevic B, Whitwick M B, Kis A 2011 ACS Nano 5 9934
[18] Yoon Y, Ganapathi K, Salahuddin S 2011 Nano Lett. 11 3768
[19] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 ACS Nano 6 74
[20] Tsai D S, Lien D H, Tsai M L, Su S H, Chen K M, Ke J J, Yu Y C, Li L J, He J H 2014 IEEE J. Select. Top. Quant. Elect. 20 3800206
[21] Myoung N, Seo K, Lee S J, Ihm G 2013 ACS Nano 7 7021
[22] Zheng J, Zhang H, Dong S H, Liu Y P, Nai C T, Shin H S, Jeong H Y, Liu B, Loh K P 2014 Nat. Commun. (in press)
[23] Dankert A, Langouche L, Mutta V K, Dash S P 2013 ACS Nano 8 476
[24] Dong H M 2013 Acta Phys. Sin. 62 206101 (in Chinese) [董海明 2013 物理学报 62 206101]
[25] Kan M, Wang J Y, Li X W, Zhang S H, Li Y W, Kawazoe Y, Sun Q, Jena P 2014 J. Phys. Chem. C (in press)
[26] Tiwari C, Sharma R, Sharma Y 2012 Proceedings of the 57th Dae Solid State Physics Symposium Mumbai, India, December 3–7, 2012 p852
[27] Wu M S, Xu B, Liu G, Ouyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2013 物理学报 62 037103]
[28] Cao J, Cui L, Pan J 2013 Acta Phys. Sin. 62 187102 (in Chinese) [曹娟, 崔磊, 潘靖 2013 物理学报 62 187102]
[29] Dar A, Majid A 2013 J. Appl. Phys. 114 123703
[30] Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047101 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047101]
[31] Li Q Q, Hao Q Y, Li Y, Liu G D 2013 Acta Phys. Sin. 62 017103 (in Chinese) [李倩倩, 郝秋艳, 李英, 刘国栋 2013 物理学报 62 017103]
[32] Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[33] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[34] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[35] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233
[36] Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc. 130 16739
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