Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7835233 | Applied Surface Science | 2018 | 28 Pages |
Abstract
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 â3.847â¯eV to â5.192â¯eV and â4.959â¯eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558â¯eV or 1.296â¯eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350â¯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.
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Authors
Tianhong Ouyang, Zhao Qian, Rajeev Ahuja, Xiangfa Liu,