期刊
APPLIED SURFACE SCIENCE
卷 439, 期 -, 页码 196-201出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2018.01.040
关键词
AlN nanosheet; Doping; Electronic structure; DFT-D2; First-principles; CO sensing
类别
资金
- Jiangsu Province Science Foundation for Youths [BK20160370]
- Natural Science Foundation of Shandong Province [ZR2015EQ012]
- China Postdoctoral Science Foundation [2015M572028]
- Shandong Postdoctoral Innovation Program [201602019]
- Natural Science Foundation of China [51731007]
- Fundamental Research Fund of Shandong University [2015TB001]
The optimized atomic structures, energetics and electronic structures of toxic gas CO adsorption systems on pristine, C-doped and N-vacancy defected h-AlN nanosheets respectively have been investigated using Density functional theory (DFT-D2 method) to explore their potential gas detection or sensing capabilities. It is found that both the C-doping and the N-vacancy defect improve the CO adsorption energies of AlN nanosheet (from pure -3.847 eV to -5.192 eV and -4.959 eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558 eV or 1.296 eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350 eV for pristine material and will benefit the robustness of electronic signals in potential gas detection. Charge transfer mechanisms between CO and the AlN nanosheet have been presented by the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical study is proposed to predict and understand the CO adsorption properties of the pristine and defected h-AlN nanosheets and would help to guide experimentalists to develop better AlN-based two-dimensional materials for efficient gas detection or sensing applications in the future. (C) 2018 Elsevier B.V. All rights reserved.
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