Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation
Graphical abstract
Introduction
A one class of chemical compounds are organic solvents (OSs) with widespread applications, particularly in different industries [1], [2], [3], [4], [5]. Ketones, aromatics, ethers, and alcohols are well-known OSs, which are used in perfumes, detergents, paints, dyes and so on [6], [7], [8], [9], [10]. One of commonly used substances is acetone (ACT) which belongs to the ketones group and since it is highly polar, it has been used a solvent for most organic compounds [11], [12], [13], [14], [15], [16]. With the chemical formula of (CH3)2CO, ACT is a colorless and flammable liquid with a pungent odor [17], [18], [19], [20], [21], [22]. ACT is generated during diabetic ketoacidosis by metabolism to produce energy when glucose is unavailable [23], [24], [25]. Although ACT is not considered as a carcinogen, inhaling ACT and prolonged exposure to it might results in damages to the nerves [26], [27], [28].
A lot of efforts have been recently put into developing structures for detecting and adsorbing ACT since it has significantly polluted the atmosphere and it is recognized as one of the most significant non-methane contaminants [29]. In several theoretical and experimental pieces of research, researchers investigated the interaction between ACT and carbon-based nanostructured, for example carbon nanotubes (CNTs) and graphene (Gr) [29], [30], [31], [32], [33], [34], [35], [36]. In another piece of research, Ganji et al. inspected the adsorption of ACT by the Pt-doped and pure Gr [37], [38], [39], [40] by performing van der Waals-corrected DFT computations. They found that the adsorption of ACT onto the Pt-doped Gr was accompanied by a strong binding energy (−5.277 eV) and demonstrated that there was a 16-fold increase in the adsorption energy in contrast with the pure Gr.
Among others, 2D nano-structures have widespread applications as encouraging gas sensing devices in order to detect various harmful gasses [41], [42], [43], [44], [45], [46], [47], [48], [49], [50]. This is because 2D nano-structures have unique properties such as cost effectiveness, great charge accumulation/donation mechanism, quick response and recovery, and large surface-to-volume ratio [51], [52], [53], [54], [55], [56], [57]. Nevertheless, interaction between most 2D nano-structures, for instance Gr or h-BN sheets, and the incident gasses is weak, thus producing a signal which is not detectable [58], [59], [60], [61], [62], [63], [64]. Therefore, 2D nano-structures other than Gr must be designed and synthesized which have the ability to anchor incident gasses more strongly.
One of the classes of layers materials is 2D h-BN and it is identical to graphite and it possesses a stable monolayer form which is known as white Gr [65], [66]. 2D h-BN is an insulator and it has a high energy gap (also known as band gap) (∼6 eV) with widespread applications in electronic devices [65], [67], [68], [69]. However, since the energy gap of h-BN is high, it is impossible to properly use it. Moreover, a high mechanical strain is required to tune the electronic features of such materials, which lead to deformations in its structure [70]. Hence, an alternative allotrope of BN with B-B and NN bonds has been proposed theoretically. A polymorph of the BN monolayer was predicted theoretically in an orthorhombic structure (o-B2N2) by Demirci et al. [71]. They showed the thermal and dynamic stability of this structure and showed that its energy gap is 0.64 eV, whose electronic structure is different in contrast to that of h-BN.
Engineering objectives at altering the electronic band gap properties of the 2D nanomaterial for applying an sensor application. This o-B2N2-based device offers an excellent and unique low-dimensional physics compared to isotropic 2D materials. Hence, it may open doors for directional dependent novel nanoscale device applications such as applications in optoelectronics, electronics, magneto-transport, anisotropic electrical transport, thermoelectric, ferroelectric, piezoelectric, and molecular detection. Within this work, first-principles DFT computations were undertaken for inspecting the electronic, structural, and ACT sensing properties of the o-B2N2ML. Our van der Waals-corrected computations demonstrated the effective interaction between the o-B2N2ML and ACT.
Section snippets
Computational methods
The GAMESS software package, which is utilized for the first‐principles modeling of complex molecular systems, was ran to undertake all of the calculations [72]. The B3LYP-6-31G* with van der Waals-corrected DFT-D3 was utilized to perform the analyses, including electronic, charge transport, and energy as well as natural bond orbitals (NBO) and structural optimizations. B3LYP-6-31G* is capable of correcting the basis set superposition errors (BSSE) and is capable of simulating interactions
Electronic and structural properties of o-B2N2ML
The fully relaxed structure of 2D o-B2N2ML is shown in Fig. 1. The lattice parameters of the 2-D orthorhombic structure, which were consistent with those of a previous research study (a = 4.57 Å and b = 2.50 Å) [24], were a × b = 4.58 × 2.50 Å2 and the bond length of NN, B-N, and B-B was 1.44, 1.44, and 1.71 Å respectively. Moreover, the structure of the o-B2N2ML had similar NN and BN bond lengths. Hence, the bond length of BB was substantially longer than the bong length of BN and NN. Hence,
Conclusions
In this work, first-principles DFT computations were undertaken for investigating the charge transfer, sensing capability, and structural and electronic properties of the o-B2N2ML, particularly in detecting ACT. The ACT/o-B2N2 structure with the most stability was one in which ACT was adsorbed with its O atom on a B atom in B4N2 ring with Ead of −17.82 kcal/mol. The HOMO and LUMO energy level after ACT adsorption were changed from −4.05 and −2.36 eV to −3.21 and −2.45 eV, respectively. Also,
Declaration of Competing Interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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