Communication: Oscillated band gaps of B/N-codoped α-graphyne

被引：46

作者：

Deng, Xiaohui ^{[1
]}

Si, Mingsu ^{[2
]}

Dai, Jiayu ^{[3
]}

机构：

[1] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China

[2] Lanzhou Univ, Minist Educ, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Peoples R China

[3] Natl Univ Def Technol, Dept Phys, Coll Sci, Changsha 410073, Hunan, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 20期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-STRUCTURE; GRAPHENE; SILICON; CARBON;

D O I：

10.1063/1.4769354

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The physical mechanism for the electronic structures tuning and band gap opening of alpha-graphyne are investigated from the first principles calculations. The pathway of using B and N atoms to codope into graphyne is proposed. After codoping, B atom plays a role of hole doping and N atom acts as electron doping. In codoped graphyne, the Fermi energy returns around the Dirac point and a gap is introduced. Interestingly, the opened gaps oscillate periodically with the increasing distances between B and N atoms with the gap from 0.07 eV to 0.50 eV, which is caused by the breaking sublattice symmetry. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769354]

引用

页数：4

共 37 条

[1] STRUCTURE-PROPERTY PREDICTIONS FOR NEW PLANAR FORMS OF CARBON - LAYERED PHASES CONTAINING SP2 AND SP ATOMS [J].

BAUGHMAN, RH ;

ECKHARDT, H ;

KERTESZ, M .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11) :6687-6699

[2] 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

[3] Modulating the electronic and magnetic structures of P-doped graphene by molecule doping [J].

Dai, Jiayu ;

Yuan, Jianmin .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (22)

[4] Adsorption of molecular oxygen on doped graphene: Atomic, electronic, and magnetic properties [J].

Dai, Jiayu ;

Yuan, Jianmin .

PHYSICAL REVIEW B, 2010, 81 (16)

[5] Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study [J].

Dai, Jiayu ;

Yuan, Jianmin ;

Giannozzi, Paolo .

APPLIED PHYSICS LETTERS, 2009, 95 (23)

[6] Electronic structure tuning and band gap opening of graphene by hole/electron codoping [J].

Deng, Xiaohui ;

Wu, Yanqun ;

Dai, Jiayu ;

Kang, Dongdong ;

Zhang, Dengyu .

PHYSICS LETTERS A, 2011, 375 (44) :3890-3894

[7] When noncovalent interactions are stronger than covalent bonds: Bilayer graphene doped with second row atoms, aluminum, silicon, phosphorus and sulfur [J].

Denis, Pablo A. .

CHEMICAL PHYSICS LETTERS, 2011, 508 (1-3) :95-101

[8] The rise of graphene [J].

Geim, A. K. ;

Novoselov, K. S. .

NATURE MATERIALS, 2007, 6 (03) :183-191

[9] Graphene: Status and Prospects [J].

Geim, A. K. .

SCIENCE, 2009, 324 (5934) :1530-1534

[10] 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)

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