Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene: Density-functional perturbation theory

被引：201

作者：

Yan, Jia-An ^{[1
]}

Ruan, W. Y. ^{[1
]}

Chou, M. Y. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.77.125401

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The phonon dispersions of monolayer and few-layer graphene (AB bilayer, and ABA and ABC trilayers) are investigated using the density-functional perturbation theory. Compared with the monolayer, the optical phonon E-2g mode at Gamma splits into two and three doubly degenerate branches for bilayer and trilayer graphene, respectively, due to the weak interlayer coupling. These modes are of various symmetries and exhibit different sensitivities to either Raman or infrared measurements (or both). The splitting is found to be 5 cm(-1) for bilayer and 2-5 cm(-1) for trilayer graphene. The interlayer coupling is estimated to be about 2 cm(-1). We found that the highest optical modes at K move up by about 12 cm(-1) for bilayer and 18 cm(-1) for trilayer relative to monolayer graphene. The atomic displacements of these optical eigenmodes are analyzed.

引用

页数：7

共 50 条

[1]

ANDO T, 2006, PHYS SOC JPN, V75, P24701

[2] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[3] Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics [J].

Berger, C ;

Song, ZM ;

Li, TB ;

Li, XB ;

Ogbazghi, AY ;

Feng, R ;

Dai, ZT ;

Marchenkov, AN ;

Conrad, EH ;

First, PN ;

de Heer, WA .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (52) :19912-19916

[4] Electronic confinement and coherence in patterned epitaxial graphene [J].

Berger, Claire ;

Song, Zhimin ;

Li, Xuebin ;

Wu, Xiaosong ;

Brown, Nate ;

Naud, Cecile ;

Mayou, Didier ;

Li, Tianbo ;

Hass, Joanna ;

Marchenkov, Atexei N. ;

Conrad, Edward H. ;

First, Phillip N. ;

de Heer, Wait A. .

SCIENCE, 2006, 312 (5777) :1191-1196

[5] Quasiparticle dynamics in graphene [J].

Bostwick, Aaron ;

Ohta, Taisuke ;

Seyller, Thomas ;

Horn, Karsten ;

Rotenberg, Eli .

NATURE PHYSICS, 2007, 3 (01) :36-40

[6]

BRILLSON LJ, 1997, PHYS SEMIMETALS NARR, P187

[7]

CHADI DJ, 1989, ATOMISTIC SIMULATION OF MATERIALS : BEYOND PAIR POTENTIALS, P309

[8] Application of van der Waals density functional to an extended system:: Adsorption of benzene and naphthalene on graphite [J].

Chakarova-Käck, SD ;

Schröder, E ;

Lundqvist, BI ;

Langreth, DC .

PHYSICAL REVIEW LETTERS, 2006, 96 (14)

[9] Weak chemical interaction and van der Waals forces between graphene layers: A combined density functional and intermolecular perturbation theory approach [J].

Dappe, Y. J. ;

Basanta, M. A. ;

Flores, F. ;

Ortega, J. .

PHYSICAL REVIEW B, 2006, 74 (20)

[10] Epitaxial graphene [J].

de Heer, Walt A. ;

Berger, Claire ;

Wu, Xiaosong ;

First, Phillip N. ;

Conrad, Edward H. ;

Li, Xuebin ;

Li, Tianbo ;

Sprinkle, Michael ;

Hass, Joanna ;

Sadowski, Marcin L. ;

Potemski, Marek ;

Martinez, Gerard .

SOLID STATE COMMUNICATIONS, 2007, 143 (1-2) :92-100

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