Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

被引：155

作者：

Samadizadeh, Marjaneh ^{[1
]}

Peyghan, Ali Ahmadi ^{[2
]}

Rastegar, Somayeh F. ^{[2
]}

机构：

[1] Islamic Azad Univ, Cent Tehran Branch, Dept Chem, Tehran, Iran

[2] Islamic Azad Univ, Cent Tehran Branch, Young Researchers & Elite Club, Tehran, Iran

来源：

CHINESE CHEMICAL LETTERS | 2015年 / 26卷 / 08期

关键词：

Graphene; B3LYP-D; Sensor; Adsorption; Ab initio; STONE-WALES DEFECT; ADSORPTION; GRAPHENE; ZNO;

D O I：

10.1016/j.cclet.2015.05.048

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In order to develop a sensor for the detection of toxic N2O molecules, the interaction of pristine and Al-doped BN nanosheets with an N2O molecule was investigated using density functional theory calculations. It was found that unlike the pristine sheet, the Al-doped sheet can effectively interact with the N2O molecule so that its electronic properties and conductivity are dramatically changed. We believe that replacing a B atom of the BN sheet with an Al atom may be a good strategy for improving the sensitivity of these nanosheets toward N2O, which cannot be trapped and detected by the pristine sheet. (C) 2015 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.

引用

页码：1042 / 1045

页数：4

共 22 条

[11] N2O reduction over hexagonal BN nanosheet: effects of Stone-Wales defect and carbon pair doping [J].

Moradi, Morteza .

STRUCTURAL CHEMISTRY, 2014, 25 (05) :1457-1463

[12] NiO nanocone as a CO sensor: DFT investigation [J].

Nagarajan, V. ;

Chandiramouli, R. .

STRUCTURAL CHEMISTRY, 2014, 25 (06) :1765-1771

[13] Electric field effect in atomically thin carbon films [J].

Novoselov, KS ;

Geim, AK ;

Morozov, SV ;

Jiang, D ;

Zhang, Y ;

Dubonos, SV ;

Grigorieva, IV ;

Firsov, AA .

SCIENCE, 2004, 306 (5696) :666-669

[14] cclib: A library for package-independent computational chemistry algorithms [J].

O'Boyle, Noel M. ;

Tenderholt, Adam L. ;

Langner, Karol M. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (05) :839-845

[15] Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies [J].

Peyghan, Ali Ahmadi ;

Hadipour, Nasser L. ;

Bagheri, Zargham .

JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (05) :2427-2432

[16] GENERAL ATOMIC AND MOLECULAR ELECTRONIC-STRUCTURE SYSTEM [J].

SCHMIDT, MW ;

BALDRIDGE, KK ;

BOATZ, JA ;

ELBERT, ST ;

GORDON, MS ;

JENSEN, JH ;

KOSEKI, S ;

MATSUNAGA, N ;

NGUYEN, KA ;

SU, SJ ;

WINDUS, TL ;

DUPUIS, M ;

MONTGOMERY, JA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (11) :1347-1363

[17] Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers [J].

Song, Li ;

Ci, Lijie ;

Lu, Hao ;

Sorokin, Pavel B. ;

Jin, Chuanhong ;

Ni, Jie ;

Kvashnin, Alexander G. ;

Kvashnin, Dmitry G. ;

Lou, Jun ;

Yakobson, Boris I. ;

Ajayan, Pulickel M. .

NANO LETTERS, 2010, 10 (08) :3209-3215

[18] The group III-V's semiconductor energy gaps predicted using the B3LYP hybrid functional [J].

Tomic, S. ;

Montanari, B. ;

Harrison, N. M. .

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2008, 40 (06) :2125-2127

[19]

Weimann Jorg, 2003, Best Pract Res Clin Anaesthesiol, V17, P47, DOI 10.1053/bean.2002.0264

[20] CALCULATION OF GROUND-STATE AND OPTICAL-PROPERTIES OF BORON NITRIDES IN THE HEXAGONAL, CUBIC, AND WURTZITE STRUCTURES [J].

XU, YN ;

CHING, WY .

PHYSICAL REVIEW B, 1991, 44 (15) :7787-7798

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