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

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

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a Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran;
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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: 11 May 2015

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.
- Graphene,
- B3LYP-D,
- Sensor,
- Adsorption,
- Ab initio
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沈阳化工大学材料科学与工程学院沈阳 110142