A first-principles study of gas adsorption on germanene

被引：237

作者：

Xia, Wenqi ^{[1
]}

Hu, Wei ^{[1
,2
]}

Li, Zhenyu ^{[1
,3
]}

Yang, Jinlong ^{[1
,3
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[2] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA

[3] Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 41期

关键词：

POROUS SILICENE; BAND-GAP; GRAPHENE;

D O I：

10.1039/c4cp03292f

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 adsorption of common gas molecules (N-2, CO, CO2, H2O, NH3, NO, NO2, and O-2) on germanene is studied with density functional theory. The results show that N-2, CO, CO2, and H2O are physisorbed on germanene via van der Waals interactions, while NH3, NO, NO2, and O-2 are chemisorbed on germanene via strong covalent (Ge-N or Ge-O) bonds. The chemisorption of gas molecules on germanene opens a band gap at the Dirac point of germanene. NO2 chemisorption on germanene shows strong hole doping in germanene. O-2 is easily dissociated on germanene at room temperature. Different adsorption behaviors of common gas molecules on germanene provide a feasible way to exploit chemically modified germanene.

引用

页码：22495 / 22498

页数：4

共 58 条

[1] Structures and interaction energies of stacked graphene-nucleobase complexes [J].

Antony, Jens ;

Grimme, Stefan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) :2722-2729

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

BASKIN, Y ;

MEYER, L .

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

[3] Infrared absorbance of silicene and germanene [J].

Bechstedt, Friedhelm ;

Matthes, Lars ;

Gori, Paola ;

Pulci, Olivia .

APPLIED PHYSICS LETTERS, 2012, 100 (26)

[4] Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations [J].

Berdiyorov, G. R. ;

Neek-Amal, M. ;

Peeters, F. M. ;

van Duin, Adri C. T. .

PHYSICAL REVIEW B, 2014, 89 (02)

[5] Stability and Exfoliation of Germanane: A Germanium Graphane Analogue [J].

Bianco, Elisabeth ;

Butler, Sheneve ;

Jiang, Shishi ;

Restrepo, Oscar D. ;

Windl, Wolfgang ;

Goldberger, Joshua E. .

ACS NANO, 2013, 7 (05) :4414-4421

[6] 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

[7] Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene [J].

Chen, Lan ;

Li, Hui ;

Feng, Baojie ;

Ding, Zijing ;

Qiu, Jinglan ;

Cheng, Peng ;

Wu, Kehui ;

Meng, Sheng .

PHYSICAL REVIEW LETTERS, 2013, 110 (08)

[8] Evidence for Dirac Fermions in a Honeycomb Lattice Based on Silicon [J].

Chen, Lan ;

Liu, Cheng-Cheng ;

Feng, Baojie ;

He, Xiaoyue ;

Cheng, Peng ;

Ding, Zijing ;

Meng, Sheng ;

Yao, Yugui ;

Wu, Kehui .

PHYSICAL REVIEW LETTERS, 2012, 109 (05)

[9] Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene [J].

Chen, Liping ;

Wang, Linjun ;

Shuai, Zhigang ;

Beljonne, David .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2013, 4 (13) :2158-2165

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

Dai, Jiayu ;

Yuan, Jianmin .

PHYSICAL REVIEW B, 2010, 81 (16)

← 1 2 3 4 5 6 →