期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 59, 期 -, 页码 115-122出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2013.04.005
关键词
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. (C) 2013 Elsevier Ltd. All rights reserved.
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