Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study
[Display omitted] •Sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) was studied.•p-NP adsorption on the pristine sheet is endothermic and unfavorable.•By Al-doping, the sheet becomes more reactive to p-NP.•Upon p-NP adsorption, Al-doped BN sheet becomes a p-type semiconducto...
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| Published in | Superlattices and microstructures Vol. 59; pp. 115 - 122 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier Ltd
01.07.2013
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| Subjects | |
| Online Access | Get full text |
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| Abstract | [Display omitted]
•Sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) was studied.•p-NP adsorption on the pristine sheet is endothermic and unfavorable.•By Al-doping, the sheet becomes more reactive to p-NP.•Upon p-NP adsorption, Al-doped BN sheet becomes a p-type semiconductor.•Al-doped BN sheet might be potentially used in p-NP sensors.
We investigated the electronic sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) by using density functional calculations. It was found that p-NP adsorption on the pristine sheet is endothermic and unfavorable. By replacing adsorbing boron atom of the sheet surface by an Al atom, the sheet becomes more reactive to p-NP, so energy of 20.4kcal/mol is released upon adsorption process. Upon p-NP adsorption on the Al-doped BN sheet, HOMO/LUMO energy gap of the sheet is dramatically decreased from 5.39 to 1.23eV and it becomes a p-type semiconductor. Thus, the Al-doped BN sheet may transform the presence of p-NP molecule into an electrical signal, and it might be potentially used in p-NP sensors. |
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| AbstractList | [Display omitted]
•Sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) was studied.•p-NP adsorption on the pristine sheet is endothermic and unfavorable.•By Al-doping, the sheet becomes more reactive to p-NP.•Upon p-NP adsorption, Al-doped BN sheet becomes a p-type semiconductor.•Al-doped BN sheet might be potentially used in p-NP sensors.
We investigated the electronic sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) by using density functional calculations. It was found that p-NP adsorption on the pristine sheet is endothermic and unfavorable. By replacing adsorbing boron atom of the sheet surface by an Al atom, the sheet becomes more reactive to p-NP, so energy of 20.4kcal/mol is released upon adsorption process. Upon p-NP adsorption on the Al-doped BN sheet, HOMO/LUMO energy gap of the sheet is dramatically decreased from 5.39 to 1.23eV and it becomes a p-type semiconductor. Thus, the Al-doped BN sheet may transform the presence of p-NP molecule into an electrical signal, and it might be potentially used in p-NP sensors. We investigated the electronic sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) by using density functional calculations. It was found that p-NP adsorption on the pristine sheet is endothermic and unfavorable. By replacing adsorbing boron atom of the sheet surface by an Al atom, the sheet becomes more reactive to p-NP, so energy of 20.4 kcal/mol is released upon adsorption process. Upon p-NP adsorption on the Al-doped BN sheet, HOMO/LUMO energy gap of the sheet is dramatically decreased from 5.39 to 1.23 eV and it becomes a p-type semiconductor. Thus, the Al-doped BN sheet may transform the presence of p-NP molecule into an electrical signal, and it might be potentially used in p-NP sensors. |
| Author | Noei, Maziar Yourdkhani, Sirous Peyghan, Ali Ahmadi |
| Author_xml | – sequence: 1 givenname: Ali Ahmadi surname: Peyghan fullname: Peyghan, Ali Ahmadi organization: Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran – sequence: 2 givenname: Maziar surname: Noei fullname: Noei, Maziar organization: Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran – sequence: 3 givenname: Sirous surname: Yourdkhani fullname: Yourdkhani, Sirous email: sirousyourdkhani@gmail.com organization: Young Researchers and Elite Club, Garmsar Branch, Islamic Azad University, Tehran, Iran |
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•Sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) was studied.•p-NP adsorption on the pristine sheet is endothermic... We investigated the electronic sensitivity of pristine and Al-doped BN sheets to para-nitrophenol (p-NP) by using density functional calculations. It was found... |
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| SubjectTerms | Adsorption Aluminum Boron nitride Computational study Density DFT Energy gap Gas sensor Graphene Nuclear power generation Sensors Surface chemistry |
| Title | Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study |
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