Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

作者：Peyghan Ali Ahmadi; Noei Maziar; Yourdkhani Sirous^*

来源：Superlattices and Microstructures, 2013, 59: 115-122.

DOI：10.1016/j.spmi.2013.04.005

• Gas sensor
• Graphene
• DET
• Computational study

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.

• 出版日期2013-7