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The chemical doping of organic molecules adsorbed on MoS2 monolayers are systematically studied by using plane-wave pseudo-potential method based on the density functional theory. Our results indicate that the interaction between organic molecules and the MoS2 monolayer substrate is of van der Waals' type of force. Structure of monolayer MoS2 which adsorbs different organic molecules, exhibits indirect bandgap characteristics, and the energy band structure of monolayer MoS2 which adsorbs TTF molecules exhibits n-type conducting characteristics. However, the structures of monolayer MoS2 which adsorbs TCNQ or TCNE molecules would exhibit p-type conductivity characteristics. Thus, the results indicate that the doping type of molecules in monolayer MoS2 can be regulated by adsorbing different molecules. Results of this study may provide a theoretical basis for single-layer MoS2 transistor and guidance for it in the application.
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Keywords:
- density functional theory /
- MoS2 /
- organic molecules adsorption /
- molecule doping
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[17] Mouri S, Miyauchi Y, Matsuda K 2013 Nano Lett. 13 5944
[18] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[19] Wu Q, Liu J, Dong Q M Liu Y, Liang P, Shu H B 2014 Acta Phys. Sin. 63 067101 (in Chinese) [吴琼, 刘俊, 董前民, 刘阳, 梁培, 舒海波 2014 63 067101]
[20] Porezag D, Pederson M R 1999 Phys. Rev. A 60 2840
[21] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[22] Rovira C 2004 Chem. Rev. 104 5289
[23] Metzger R M 1999 Accounts Chem. Res. 32 950
[24] Liang P, Liu Y, Wang L, Wu K, Dong Q M, Li X Y 2012 Acta Phys. Sin. 61 153102 (in Chinese) [梁培, 刘阳, 王乐, 吴珂, 董前民, 李晓艳 2012 61 153102]
[25] Pan H, Zhang Y W 2012 J. Mater. Chem. 22 7280
[26] Tang Q, Zhou Z, Chen Z 2011 J. Phys. Chem. C 115 18531
[27] Xu Y, Hofmann O T, Schlesinger R, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Koch N, Rinke P, Scheffler M 2013 Phys. Rev. Lett. 111 226802
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[1] Ahn H S, Kim J M, Park C, Jang J W, Lee J S, Kim H, Kaviany M, Kim M H 2013 Sci. Rep. 3 1960
[2] Ai W, Xie L H, Du Z Z, Zeng Z Y, Liu J Q, Zhang H, Huang Y H, Huang W, Yu T 2013 Sci. Rep. 3 2341
[3] Allain A, Han Z, Bouchiat V 2012 Nat. Mater. 11 590
[4] Ataca C, Şahin H, Ciraci S 2012 J Phys. Chem. C 116 8983
[5] Gong J 2012 Chem. Rev. 112 2987
[6] Peng Q, Crean J, Dearden A K, Huang C, Wen X, Bordas S P A, De S 2013 Mod. Phys. Lett. B 27 1330017
[7] Xu M, Liang T, Shi M, Chen H 2013 Chem. rev. 113 3766
[8] Kong D, Wang H, Cha J J, Pasta M, Koski K J, Yao J, Cui Y 2013 Nano lett. 13 1341
[9] Matte H S S R, Gomathi A, Manna A K, Late D J, Datta R, Pati S K, Rao C N R 2010 Angew. Chem. Int. Edit. 49 4059
[10] Wu M S, Xu B, Liu G, OuYang C Y 2012 Acta Phys. Sin. 61 227102 (in Chinese) [吴木生, 徐波, 刘刚, 欧阳楚英 2012 61 227102]
[11] Wang H, Yu L, Lee Y H, Shi Y, Hsu A, Chin M L, Li L J, Dubey M, Kong J, Palacios T 2012 Nano Lett. 12 4674
[12] Cao J, Cui L, Pan J 2013 Acta Phys. Sin. 62 187102 (in Chinese) [曹娟, 崔磊, 潘靖 2013 62 187102]
[13] Miranda D A, Cartoixa X, Cruz I M, Rurali R 2010 Nano Lett. 10 3590
[14] Cheng J, Wang W L, Mosallaei H, Kaxiras E 2013 Nano Lett. 14 50
[15] Coletti C, Forti S, Principi A, Emtsev K V, Zakharov A A, Daniels K M, Daas B K, Chandrashekhar M V S, Ouisse T, Chaussende D, MacDonald A H, Polini M, Starke U 2013 Phys. Rev. B 88 155439
[16] Liu H, Liu Y, Zhu D 2011 J. Mater. Chem. 21 3335
[17] Mouri S, Miyauchi Y, Matsuda K 2013 Nano Lett. 13 5944
[18] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[19] Wu Q, Liu J, Dong Q M Liu Y, Liang P, Shu H B 2014 Acta Phys. Sin. 63 067101 (in Chinese) [吴琼, 刘俊, 董前民, 刘阳, 梁培, 舒海波 2014 63 067101]
[20] Porezag D, Pederson M R 1999 Phys. Rev. A 60 2840
[21] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[22] Rovira C 2004 Chem. Rev. 104 5289
[23] Metzger R M 1999 Accounts Chem. Res. 32 950
[24] Liang P, Liu Y, Wang L, Wu K, Dong Q M, Li X Y 2012 Acta Phys. Sin. 61 153102 (in Chinese) [梁培, 刘阳, 王乐, 吴珂, 董前民, 李晓艳 2012 61 153102]
[25] Pan H, Zhang Y W 2012 J. Mater. Chem. 22 7280
[26] Tang Q, Zhou Z, Chen Z 2011 J. Phys. Chem. C 115 18531
[27] Xu Y, Hofmann O T, Schlesinger R, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Koch N, Rinke P, Scheffler M 2013 Phys. Rev. Lett. 111 226802
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