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The band gap change range and adsorption energy curve of various modified AlN nanosheets for m-DNB adsorption. The band gap change uses the left ordinate, the blue bar represents the band gap decrease after m-DNB adsorption and the red bar represents the band gap increase. The adsorption energy uses the right ordinate, and the curve is marked with a red polyline.
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Through Density Functional Theory (DFT), we have unveiled the atomic structures, adsorption characteristics and electronic structures of the poisonous and explosive vapor, m-dinitrobenzene (m-DNB), on pure, defective and various doped AlN nanosheets from a physical perspective. It is found that the adsorption energy, band gap change and sensitivity...
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... followingly, we have modified the AlN nanosheet by designing vacancies or doping to improve its adsorption and sensing performance towards m-DNB. Figure 4 shows the schematic band gap change and adsorption energy comparison of various modified AlN nanosheets for m-DNB adsorption and Table 2 gives the quantitative values. It is found that the AlN nanosheet with Al-N dual vacancies has the largest adsorption energy and the Si-doped AlN nanosheet has the largest band gap change and advantageous adsorption energy. ...
Context 2
... followingly, we have modified the AlN nanosheet by designing vacancies or doping to improve its adsorption and sensing performance towards m-DNB. Figure 4 shows the schematic band gap change and adsorption energy comparison of various modified AlN nanosheets for m-DNB adsorption and Table 2 gives the quantitative values. It is found that the AlN nanosheet with Al-N dual vacancies has the largest adsorption energy and the Si-doped AlN nanosheet has the largest band gap change and advantageous adsorption energy. ...
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We propose the atomic structures of the 4H-SiC/SiO$_2$ interface for the $a$, $m$, C, and Si faces after NO annealing. Our proposed structures preferentially form at the topmost layers of the SiC side of the interface, which agrees with the experimental finding of secondary-ion mass spectrometry, that is, the N atoms accumulate at the interface. In...
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... In contrast to graphene, the nitride family's exceptional performance and distinctive qualities have made it extremely popular. 8,9 In recent times, research has progressed at a rapid pace in twodimensional nanosheets, such as indium nitride (InN), aluminum nitride (AlN), gallium nitride (GaN), boron nitride (BN), etc. When it comes to gas sensors, AlN has shown fascinating performance over the last few years. ...
... 10 The AlN nanosheet, a 2D material with a wide indirect bandgap of 2.6 eV, has been epitaxially grown ARTICLE pubs.aip.org/aip/adv and is gaining attention for applications in optics, electronics, and photo-electronics. 9 AlN sheet, a hexagonal substance with covalent bonds, plays a crucial role in adsorbing toxic gas due to electron transfer between Al and N atoms. 11 12,13 Here, we designed and studied pristine and N-defected AlN nanosheets and observed the variations in geometrical, electronic, and optical properties due to N vacancies. ...
... Rastegar et al. studied AlN nanosheets' sensitivity to NH 3 gas, revealing high adsorption energy.11 Zhang et al. investigated the electronic and magnetic properties of intrinsic defects and edge state effects on AlN nanosheet contact with CO, NO, SO 2 , and NO 2 hazard gases.9 The behaviors of the AlN nanosheets can be varied by some modifications like doping, vacancy creations, etc. Single-layer AlN with vacancy defects interacts well with SO 2 and NO 2 molecules, according to Du et al. research, making it a good option for adsorp- ...
We conducted theoretical calculations to examine the energetic stability of pristine aluminum nitride (AlN) and N-defected AlN nanosheets, along with their structural, electronic, and optical properties, utilizing density functional theory. Furthermore, we explored the adsorption properties of BF3 and ClF3 toxic gases on both pristine AlN and N-defected AlN nanosheets. Our findings reveal that the N-defect on the AlN nanosheet enhances the gas adsorption energies (−1.354 and −13.263 eV) compared to the pristine AlN nanosheet. Additionally, the absolute value of the bandgap for the N-defected AlN nanosheet increases to 3.032 eV, exceeding the 2.997 eV value of the pristine AlN nanosheet. The gas molecules suffer significant deformation due to their interaction with adsorbents. Upon BF3 gas adsorption, the bandgap of the N-defected AlN nanosheet diminishes to zero. Moreover, the recovery time after gas adsorption on the N-defected AlN nanosheet surpasses that of the pristine AlN nanosheet. Both adsorbents showed a high absorption coefficient of over 10⁴ cm⁻¹ in the UV region. Significant peak shifting in the optical spectra of the N-defected AlN nanosheet was observed due to gas adsorption. The pronounced changes in structural, electronic, and optical properties following toxic gas adsorption suggest that N-defected AlN nanosheets are suitable for the adsorption (dissociation) of BF3 (ClF3) gases.
... Rostami et al., also probed and found positive results on the adsorption of nitro-tyrosine on aluminum nitride nano structures in comparison to other forms of aluminum nitride nano structures including its nano tubes and nano clusters [18]. Furthermore, Banibairami et al., also carried out theoretical research on the sensitivity of hexagonal-aluminum nitride nano sheet (h-AlN) to the presence of phosgene gas and obtained a high value for adsorption energy which suggest good sensing properties of the modelled surface [19]. On that note, the primary aim of the study with graphene and aluminum/ boron nitride heterostructure, doped with zinc and decorated with boron and oxygen, is to comparatively investigate their pristine and modulated systems potential in absorbing phosgene gas theoretically, using density functional theory [20]. ...
... Figs. 3 and 4 present the TDOS and PDOS plots, respectively, for all the studied systems. It can be noted that pristine AlNNS presents a p-type semiconductor behaviour, in agreement with the one reported in literature [35,36]. Moreover, the spin up and down contributions are symmetrical (see Fig. 3a), which is in accordance with the obtained zero magnetic moment value. ...
Trifluoroacetonitrile (CF3CN) is a decomposition product from the promising dielectric heptafluoro-iso-butyronitrile (C4F7N) under partial discharge process, so can be used to detect failures in gas-insulated switchgear. In this work, we study through density functional theory (DFT) calculations the adsorption of CF3CN on pristine aluminium nitride nanosheets (AlNNS) and defective Al-vacancy (vAl) and N-vacancy (vN) AlNNS, in order to explore the potential of these nanomaterials as sensors for this gas. Our energetic analysis shows negligible adsorption energy for the pristine surface but strong interactions can be observed between the molecule and the monovacancy-defected surfaces, with adsorption energy values estimated to be about −2.2 and −3.1 eV for CF3CN/vN-AlNNS and CF3CN/vAl-AlNNS, respectively, which suggests chemisorption processes. Furthermore, our geometric and bonding studies revealed the formation of new N—Al interactions between gas and monovacancy-defected surfaces, with serious distortions for the vAl-AlNNS nanosheet. The electronic density of states and band structure analysis reveals moderate band gap variations after gas adsorption. In contrast, significant changes in the work function and the magnetic moment of defective AlNNS were computed after gas exposition, for all optimized adsorption configurations. Therefore, based on our results, vacancy-defected AlNNS could be suggested as possible material for CF3CN gas sensing.
