Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling
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摘要
We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
引文
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[45]To benchmark our structure calculation,we have determined the lattice parameters of the black phosphorus bulk with opt B88-vdw;for the lattice constants,we obtain a=4.45 A?,b=3.33 A?,c=10.63 A?,in good agreement with the experimental values(a=4.38 A?,b=3.31 A?,and c=10.48 A?).
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[2]Li L,Yu Y,Ge Q,Ou X,Wu H,Feng D,Chen X and Zhang Y 2014Nat.Nanotechnol.9 372
[3]Liu H,Neal A T,Zhu Z,Luo Z,Xu X,Toma′nek D and Ye P D 2014ACS Nano 8 4033
[4]Jiang J W and Park H S 2014 Nat.Commun.5 4727
[5]Yu G,L u¨X,Jiang L,Gao W and Zheng Y 2013 J.Phys.D:Appl.Phys.46 375303
[6]Balandin A A,Ghosh S,Bao W,Calizo I,Teweldebrhan D,Miao F and Lau C N 2008 Nano Lett.8 902
[7]Ramasubramaniam A,Naveh D and Towe E 2011 Phys.Rev.B 84205325
[8]Bao Q,Zhang H,Wang B,Ni Z,Lim C H Y X,Wang Y,Tang D Y and Loh K P 2011 Nat.Photon.5 411
[9]Bao Q and Loh K P 2012 ACS Nano 6 3677
[10]Watanabe K,Taniguchi T and Kanda H 2004 Nat.Mater.3 404
[11]Wirtz L,Marini A and Rubio A 2006 Phys.Rev.Lett.96 126104
[12]Ribeiro R M and Peres N M R 2011 Phys.Rev.B 83 235312
[13]Dean C R,Young A F,Meric I,Lee C,Wang L,Sorgenfrei S,Watanabe K,Taniguchi T,Kim P,Shepard K L and Hone J 2010 Nat.Nanotechnol.5 722
[14]Quhe R,Zheng J,Luo G,Qin R,Zhou J,Yu D,Nagase S,Mei W N and Gao Z 2012 NPG Asia.Mater.4 e6
[15]Ramasubramaniam A,Naveh D and Towe E 2011 Nano Lett.11 1070
[16]Appalakondaiah S,Vaitheeswaran G,Lebegue S,Christensen N E and Svane A 2012 Phys.Rev.B 86 035105
[17]Li Y,Yang S and Li J 2014 J.Phys.Chem.C 118 23970
[18]Guan J,Zhu Z and Toma′nek D 2014 Phys.Rev.Lett.113 046804
[19]Rodin A S,Carvalho A and Neto A H C 2014 Phys.Rev.Lett.112176801
[20]Liu Q,Zhang X,Abdalla L B,Fazzio A and Zunger A 2015 Nano Lett.15 1222
[21]Li W,Yang Y,Zhang G and Zhang Y W 2015 Nano Lett.15 1691
[22]Qiao J,Kong X,Hu Z X,Yang F and Ji W 2014 Nat.Commun.5 4475
[23]Hu T and Hong J 2015 ACS.Appl.Mater.Inter.7 23489
[24]Gao G,Gao W,Cannuccia E,Taha-Tijerina J,Balicas L,Mathkar A,Narayanan T N,Liu Z,Gupta B K and Peng J 2012 Nano Lett.12 3518
[25]Geim A K and Grigorieva I V 2013 Nature 499 419
[26]Hamm J M and Hess O 2013 Science 340 1298
[27]Padilha J E,Fazzio A and da Silva A J R 2015 Phys.Rev.Lett.114066803
[28]Furchi M M,Pospischil A,Libisch F,Burgd o¨rfer J and Mueller T 2014Nano Lett.14 4785
[29]Bernardi M,Palummo M and Grossman J C 2013 Nano Lett.13 3664
[30]Wang Q H,Kalantar-Zadeh K,Kis A,Coleman J N and Strano M S2012 Nat.Nanotechnol.7 699
[31]Yuan J,Najmaei S,Zhang Z,Zhang J,Lei S,M.Ajayan P,Yakobson B I and Lou J 2015 ACS Nano 9 555
[32]Deng Y,Luo Z,Conrad N J,Liu H,Gong Y,Najmaei S,Ajayan P M,Lou J,Xu X and Ye P D 2014 ACS Nano 8 8292
[33]Shih C J,Wang Q H,Son Y,Jin Z,Blankschtein D and Strano M S2014 ACS Nano 8 5790
[34]Roy T,Tosun M,Kang J S,Sachid A B,Desai S B,Hettick M,Hu C C and Javey A 2014 ACS Nano 8 6259
[35]Hu W,Wang T and Yang J 2015 J.Mater.Chem.C 3 4756
[36]Guo H,Lu N,Dai J,Wu X and Zeng X C 2014 J.Phys.Chem.C 11814051
[37]Lee H U,Lee S C,Won J,Son B C,Choi S,Kim Y,Park S Y,Kim H S,Lee Y C and Lee J 2015 Sci.Rep.5 8691
[38]Doganov R A,Koenig S P,Yeo Y,Watanabe K,Taniguchi T and O¨zyilmaz B 2015 Appl.Phys.Lett.106 083505
[39]Kresse G and Furthm u¨ller J 1996 Comp.Mater.Sci.6 15
[40]Kresse G and Furthm u¨ller J 1996 Phys.Rev.B 54 11169
[41]Perdew J P,Burke K and Ernzerhof M 1996 Phys.Rev.Lett.77 3865
[42]Bl o¨chl P E 1994 Phys.Rev.B 50 179532
[43]Klimes¨J,Bowler D R and Michaelides A 2010 J.Phys.:Condens.Matter 50 022201
[44]Klimes¨J,Bowler D R and Michaelides A 2011 Phys.Rev.B 83 195131
[45]To benchmark our structure calculation,we have determined the lattice parameters of the black phosphorus bulk with opt B88-vdw;for the lattice constants,we obtain a=4.45 A?,b=3.33 A?,c=10.63 A?,in good agreement with the experimental values(a=4.38 A?,b=3.31 A?,and c=10.48 A?).
[46]Graziano G,Klime¨J,Fernandez-Alonso F and Michaelides A 2012 J.Phys.Condens.Matter 24 424216
[47]Heyd J,Scuseria G E and Ernzerhof M 2003 J.Chem.Phys.118 8207
[48]Berseneva N,Gulans A,Krasheninnikov A V and Nieminen R M 2013Phys.Rev.B 87 035404
[49]Hu W,Li Z and Yang J 2013 J.Chem.Phys.139 154704
[50]Giovannetti G,Khomyakov P A,Brocks G Karpan V M,Van den Brink J and Kelly P J 2008 Phys.Rev.Lett.101 026803
[51]Gong C,Lee G,Shan B,Vogel E M,Wallace R M and Cho K 2010 J.Appl.Phys.108 123711