Cl-intercalated graphene on SiC: Influence of van der Waals forces

被引：11

作者：

Cheng, Y. C. ^{[1
]}

Zhu, Z. Y. ^{[1
]}

Schwingenschloegl, U. ^{[1
]}

机构：

[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

EPL | 2013年 / 101卷 / 02期

关键词：

GRAPHITE;

D O I：

10.1209/0295-5075/101/27008

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright (C) EPLA, 2013

引用

页数：5

共 26 条

[1] Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases [J].

Barone, Vincenzo ;

Casarin, Maurizio ;

Forrer, Daniel ;

Pavone, Michele ;

Sambi, Mauro ;

Vittadini, Andrea .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (06) :934-939

[2] LATTICE CONSTANTS OF GRAPHITE AT LOW TEMPERATURES [J].

BASKIN, Y ;

MEYER, L .

PHYSICAL REVIEW, 1955, 100 (02) :544-544

[3] Microscopic determination of the interlayer binding energy in graphite [J].

Benedict, LX ;

Chopra, NG ;

Cohen, ML ;

Zettl, A ;

Louie, SG ;

Crespi, VH .

CHEMICAL PHYSICS LETTERS, 1998, 286 (5-6) :490-496

[4] Origin of the high p-doping in F intercalated graphene on SiC [J].

Cheng, Y. C. ;

Kaloni, T. P. ;

Huang, G. S. ;

Schwingenschloegl, U. .

APPLIED PHYSICS LETTERS, 2011, 99 (05)

[5] A route to strong p-doping of epitaxial graphene on SiC [J].

Cheng, Y. C. ;

Schwingenschloegl, U. .

APPLIED PHYSICS LETTERS, 2010, 97 (19)

[6] Electronic structures of an epitaxial graphene monolayer on SiC(0001) after gold intercalation: a first-principles study [J].

Chuang, Feng-Chuan ;

Lin, Wen-Huan ;

Huang, Zhi-Quan ;

Hsu, Chia-Hsiu ;

Kuo, Chien-Cheng ;

Ozolins, Vidvuds ;

Yeh, V. .

NANOTECHNOLOGY, 2011, 22 (27)

[7]

DION M., 2004, PHYS REV LETT, V92, P2

[8] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[9] Electronic decoupling of an epitaxial graphene monolayer by gold intercalation [J].

Gierz, Isabella ;

Suzuki, Takayuki ;

Weitz, R. Thomas ;

Lee, Dong Su ;

Krauss, Benjamin ;

Riedl, Christian ;

Starke, Ulrich ;

Hoechst, Hartmut ;

Smet, Jurgen H. ;

Ast, Christian R. ;

Kern, Klaus .

PHYSICAL REVIEW B, 2010, 81 (23)

[10] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

← 1 2 3 →