Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes

被引:19
作者
Fujimoto, Yoshitaka [1 ]
Saito, Susumu [1 ,2 ,3 ]
机构
[1] Tokyo Inst Technol, Dept Phys, Meguro Ku, Tokyo 1528551, Japan
[2] Tokyo Inst Technol, Int Res Ctr Nanosci & Quantum Phys, Meguro Ku, 2-12-1 Oh Okayama, Tokyo 1528551, Japan
[3] Tokyo Inst Technol, Mat Res Ctr Element Strategy, Midori Ku, 4259 Nagatsuta Cho, Yokohama, Kanagawa 2268503, Japan
关键词
Gas adsorption; Doped bilayer graphene; Density-functional theory; SCANNING-TUNNELING-MICROSCOPY; 1ST-PRINCIPLES;
D O I
10.1016/j.chemphys.2016.05.014
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
We study stabilities and electronic properties of several environmental polluting or toxic gas molecules (CO, CO2, NO, and NO2) adsorbed on B and N atoms in bilayer graphene using first-principles electronic structure calculations. We find that NO and NO2 molecules can be bound chemically on B-doped bilayer graphene with large adsorption energies, while CO and CO2 molecules are not adsorbed chemically on B doped one. In the case of the N-doped graphene, all four gases do not bind with chemical bonds but adsorb rather physically with small adsorption energies at long distances between gases and graphene. The adsorptions of NO and NO2 molecules on B-doped bilayer graphene induce the acceptor states above the Fermi energy, and we also find that the charge transfer takes place when the NO and the NO2 molecules are adsorbed. Thereby, the B-doped bilayer graphene is expected to be useful for NO and NO2 gas sensor materials. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:55 / 61
页数:7
相关论文
共 47 条
[1]   The physical and chemical properties of heteronanotubes [J].
Ayala, Paola ;
Arenal, Raul ;
Loiseau, Annick ;
Rubio, Angel ;
Pichler, Thomas .
REVIEWS OF MODERN PHYSICS, 2010, 82 (02) :1843-1885
[2]   Computational study of B- or N-doped single-walled carbon nanotubes as NH3 and NO2 sensors [J].
Bai, Lu ;
Zhou, Zhen .
CARBON, 2007, 45 (10) :2105-2110
[3]   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
[4]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[5]   Nitrogen-Doped Graphitic Layers Deposited on Silicon Nanowires for Efficient Lithium-Ion Battery Anodes [J].
Cho, Yong Jae ;
Kim, Han Sung ;
Im, Hyungsoon ;
Myung, Yoon ;
Jung, Gyeong Bok ;
Lee, Chi Woo ;
Park, Jeunghee ;
Park, Mi-Hee ;
Cho, Jaephil ;
Kang, Hong Seok .
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (19) :9451-9457
[6]   Extreme oxygen sensitivity of electronic properties of carbon nanotubes [J].
Collins, PG ;
Bradley, K ;
Ishigami, M ;
Zettl, A .
SCIENCE, 2000, 287 (5459) :1801-1804
[7]   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)
[8]   First-principles study of transport properties of Al wires: Comparison between crystalline and jellium electrodes [J].
Fujimoto, Y ;
Asari, Y ;
Kondo, H ;
Nara, J ;
Ohno, T .
PHYSICAL REVIEW B, 2005, 72 (11)
[9]   First-principles treatments of electron transport properties for nanoscale junctions [J].
Fujimoto, Y ;
Hirose, K .
PHYSICAL REVIEW B, 2003, 67 (19)
[10]   First-principles calculation method of electron-transport properties of metallic nanowires [J].
Fujimoto, Y ;
Hirose, K .
NANOTECHNOLOGY, 2003, 14 (02) :147-151