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

注册 English

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

Marjaneh Samadizadeh , Ali Ahmadi Peyghan , Somayeh F. Rastegar

Citation: Marjaneh Samadizadeh, Ali Ahmadi Peyghan, Somayeh F. Rastegar. Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study[J]. Chinese Chemical Letters, 2015, 26(8): 1042-1045. doi: 10.1016/j.cclet.2015.05.048 shu

shu

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

通讯作者: Ali Ahmadi Peyghan,

摘要: In order to develop a sensor for the detection of toxic N₂O molecules, the interaction of pristine and Aldoped 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. Webelieve 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.

关键词:

Graphene
/ B3LYP-D
/ Sensor
/ Adsorption
/ Ab initio

English

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

1.
a Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran;
2.
b Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Corresponding author: Ali Ahmadi Peyghan,

Received Date: 25 December 2014
Available Online: 04 June 2015

Abstract: In order to develop a sensor for the detection of toxic N₂O molecules, the interaction of pristine and Aldoped 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. Webelieve 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.

Key words:

Graphene
/ B3LYP-D
/ Sensor
/ Adsorption
/ Ab initio

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