Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements

被引：136

作者：

Klintenberg, M. ^{[1
]}

Lebegue, S. ^{[2
]}

Katsnelson, M. I. ^{[3
]}

Eriksson, O. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

[2] Nancy Univ, CNRS, Lab Cristallog Resonance Magnet & Modelisat, Inst Jean Barriol,CRM2,UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[3] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 08期

关键词：

ALKALI-METAL ADSORPTION; AUGMENTED-WAVE METHOD; GREENS-FUNCTION; GRAPHITE; GROWTH; CARBON;

D O I：

10.1103/PhysRevB.81.085433

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a different class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases, large band gaps can be found to open up whereas in other cases, a semimetallic behavior is found. Formation energies indicate that under ambient conditions, sp(3) and mixed sp(2)/sp(3) systems will form. The results presented allow us to propose that by careful tuning of the relative concentration of the adsorbed atoms, it should be possible to tune the band gap of graphXene to take any value between 0 and 6.4 eV.

引用

页数：5

共 30 条

[1] The GW method [J].

Aryasetiawan, F ;

Gunnarsson, O .

REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) :237-312

[2]

ARYASETIAWAN F, 2000, ADV CONDENSED MATTER

[3]

AULBUR WG, 1999, SOLID STATE PHYS, V54

[4] Growth, electronic, magnetic and spectroscopic properties of transition metals on graphite [J].

Binns, C ;

Baker, SH ;

Demangeat, C ;

Parlebas, JC .

SURFACE SCIENCE REPORTS, 1999, 34 (4-5) :107-170

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations [J].

Boukhvalov, D. W. ;

Katsnelson, M. I. ;

Lichtenstein, A. I. .

PHYSICAL REVIEW B, 2008, 77 (03)

[7] Alkali metal adsorption on graphite: a review [J].

Caragiu, M ;

Finberg, S .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (35) :R995-R1024

[8] The electronic properties of graphene [J].

Castro Neto, A. H. ;

Guinea, F. ;

Peres, N. M. R. ;

Novoselov, K. S. ;

Geim, A. K. .

REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162

[9] Structural studies of alkali metal adsorption and coadsorption on metal surfaces [J].

Diehl, RD ;

McGrath, R .

SURFACE SCIENCE REPORTS, 1996, 23 (2-5) :43-+

[10] Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane [J].

Elias, D. C. ;

Nair, R. R. ;

Mohiuddin, T. M. G. ;

Morozov, S. V. ;

Blake, P. ;

Halsall, M. P. ;

Ferrari, A. C. ;

Boukhvalov, D. W. ;

Katsnelson, M. I. ;

Geim, A. K. ;

Novoselov, K. S. .

SCIENCE, 2009, 323 (5914) :610-613

← 1 2 3 →