The Defects Effect on Electronic and Structural Properties for Boron – Nitride Sulfide Ribbons as a Gas Sensor Using DFT (original) (raw)
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Computational and Theoretical Chemistry, 2024
In the industry era, nanostructures-based gas sensors have been more striking for environmental monitoring. In this research, we investigated the properties and the adsorption ability of boron carbon nitride (BCN) and inplane graphene-boron nitride (G_BN) nanosheets for toxic (F 2 and O 3) gas molecules. The geometrical, electronic, and optical properties of the selected structures are analyzed using the density functional theory. The negative value of cohesive energy signifies that both BCN and G_BN are energetically stable. Both structures show strong attractive energy for the selected gas molecules with recovery times of 0.266 ps− 5.482 ns. A significant change decrease in the band gap of the adsorbents occurred after gas adsorption. All the adsorbents show a high absorption coefficient of over 10 4 cm − 1 in the visible wavelength range. A slight variation in the optical properties is observed after gas adsorption. Both the adsorbents demonstrate significant sensitivity toward F 2 and O 3 gases.
Applied Surface Science, 2023
In the present study, Cobalt (Co) and Manganese (Mn) doped Boron Nitride nanosheet (BNNS) has been designed for density functional theory calculation. The variation in structural, electronic, and optical properties of BNNS due to Co and Mn doping has been studied along with the gas sensing ability of the designed nanosheets towards CH 4 , H 2 S, NH 3 , O 3 , PH 3 , and SO 2 hazardous gases. Co and Mn doping in the BNNS result in an insulator-toconductor and insulator-to-semiconductor transition, respectively. Co and Mn-doped BNNS show a stronger interaction with the selected gases resulting in high adsorption energy. The designed sheets show the strongest interaction with the O 3 molecule resulting in a very high recovery time. Though doping results in significant structural deformation of the BNNS, a slight variation in bond length is observed due to gas adsorption. BNNS demonstrate a substantial drop in the band gap due to O 3 and SO 2 adsorption. In other cases, significant variations in the band gap of all the designed sheets are observed after gas adsorption. All the structures show a very high absorption coefficient of 10 5 cm − 1 order which shows a slight peak shifting due to the interaction with toxic gases.
Royal Society Open Science
The interesting properties of Mobius structure and boron-carbon-nitride (BCN) inspired this research to study different characteristics of Mobius BCN (MBCN) nanoribbon. The structural stability and vibrational, electrical and optical properties are analysed using the density functional theory. The gas-sensing ability of the modelled MBCN structure was also studied for methane, hydrogen sulfide, ammonia, phosgene and methanol gases. The negative adsorption energy and alteration of electronic bandgap verified that MBCN is very sensitive toward the selected gases. The complex structures showed a high absorption coefficient with strong chemical potential and 7 ps–0.3 ms recovery time. The negative change in entropy signifies that all the complex structures were thermodynamically stable. Among the selected gases, the MBCN showed the strongest interaction with methanol gas.
International Journal of Computational Materials Science and Surface Engineering, 2021
The adsorption of various toxic gases (CO, 'H 2 S', 'PH 3 ', 'SO 2 ', and HCN) on a two-dimensional (2D) boron-carbon-nitride (BCN) sheet has been investigated using the first-principles calculation based on density functional theory (DFT). "The adsorption energy, Mulliken charge, density of states (DOS), and band structures have been studied". "It is observed from DOS and band structures that BCN is conductive". "The obtained adsorption energies reveal that BCN is sensitive toward the mentioned gas molecules".
arXiv (Cornell University), 2023
In this work, we investigate the physical and electronic properties of β12-borophene FET-based gas sensor using a theoretical quantum capacitance model based on tight-binding approach. We study the impact of adsorbed NH3, NO, NO2 and CO gas molecule on its density of states, carrier concentration, quantum capacitance and I-V characteristics. We found a remarkable variation in the energy band structure and the density of states (DOS) of the β12-borophene in the presence of the adsorbed gas molecule. The appearance of non-identical Van-Hove singularities in the DOS in the presence of adsorbed gas molecules strongly indicates the high sensitivity of β12-borophene. We found a significant increase in the carrier concentration for NH3 gas while it decreases for all other gases. Moreover, a drastic change in quantum capacitance and current-voltage relation is also observed in adsorbed gases. The different properties of the given gas molecules are compared with the pristine borophene and found to exhibit distinct wrinkles in each case, thereby indicating the strong selectivity of our proposed gas sensor. Though β12-borophene is found to be highly sensitive for all studied gases, the NO gas is found to be most sensitive compared to the others.
Journal of Atomic, Molecular, Condensed Matter and Nano Physics
Gas-insulated equipment using sulphur hexafluoride (SF6) as insulation and arc extinguishing media such as Gas Insulated Station (GIS) has been widely used in the field of high voltage power systems. However, the internal insulation defect existed in GIS would inevitably lead to Partial Discharge (PD), and cause the composition of SF 6 to HF, SF 4 , SOF 2 , SO 2 F 2 and SO 2 and other characteristic component gases. The decomposition phenomenon would greatly reduce the insulation performance of SF 6 insulated equipment, and lead to insulation faults and power failure. Many sensing nonmaterial's such as carbon nanotube and graphene, metal oxides such as SnO 2 TiO 2 , and ZnO were explored as chemical gas sensors to detect SF 6 decomposed species with rapid response, high sensitivity and selectivity, in order to guarantee the operation status of SF 6 insulation equipments. In this paper, we attempt to comprehensively understand the adsorption and sensing property of BNNT to SO 2 , SOF 2 and SO 2 F 2 were investigated based on the DFT method to explore its potential as a chemical gas sensor. Our theoretical simulation results show that BNNT could be a promising sensor for sensitive detection which would be beneficial for evaluating the running status of SF6 high voltage insulated equipments.
Crystals
The electronic, sensing, and transport properties of doped square hexagonal boron nitride (shBN) quantum dots were investigated using density functional theory calculations. The electronic and magnetic properties were controlled by substitutional doping. For instance, heterodoping with Si and C atoms decreased the energy gap to half its value and converted the insulator shBN quantum dot to a semiconductor. Doping with a single O atom transformed the dot to spin half metal with a tiny spin-up energy gap and a wide spin-down gap. Moreover, doping and vacancies formed low-energy interactive molecular orbitals which were important for boosting sensing properties. The unmodified shBN quantum dot showed moderate physical adsorption of NO2, acetone, CH4, and ethanol. This adsorption was elevated by doping due to interactions between electrons in the low-energy orbitals from the doped-shBN dot and π-bond electrons from the gas. The transport properties also showed a significant change in th...
The adsorption of sulfur dioxide and ozone molecules on boron nitride nanotubes: A DFT study
Journal of Water and Environmental Nanotechnology, 2019
Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, band structures and molecular orbitals. Various adsorption positions of gas molecules on the boron nitride nanotubes were examined in detail. The band structure calculations indicate that the pristine BN nanotube works as a wide band gap semiconductor, and can be applied as an efficient candidate for SO2 and O3 sensing purposes. NBO analysis reveals that SO2 acts as a charge donor, whereas O3 molecule behaves as a charge acceptor from the BN nanotube. Molecular orbital calculations indicate that the LUMOs were dominant on the nanotube surface, whereas the electronic densities in the HOMOs were mainly distributed over the adsorbed SO2 and O3 molecules. Moreover, the charge density difference calculations indicate charge accumulation on the adsorbed gas molecule.
Physica E: Low-dimensional Systems and Nanostructures, 2018
Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO 2 and O 3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, band structures, and molecular orbitals. Various adsorption positions of gas molecules on the boron nitride nanotubes were examined in detail. The band structure calculations indicate that the pristine BN nanotube works as a wide band gap semiconductor, and can be applied as an efficient candidate for SO 2 and O 3 sensing purposes. NBO analysis reveals that SO 2 acts as a charge donor, whereas O 3 molecule behaves as a charge acceptor from the BN nanotube. Molecular orbital calculations indicate that the LUMOs were dominant on the nanotube surface, whereas the electronic densities in the HOMOs were mainly distributed over the adsorbed SO 2 and O 3 molecules. Moreover, the charge density difference calculations indicate charge accumulation on the adsorbed gas molecule.
Adsorption of CO, CO2, NO and NO2 on Carbon Boron Nitride Hetero Junction: DFT Study
The adsorption of CO, CO2, NO and CO2 gas molecules on different diameters and chiralities of carbon nanotube-boron nitride nanotube (CNT-BNNT) heterojunctions is investigated, applying the density functional theory and using basis set 6 - 31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best CNT-BNNT heterojunctions for adsorbing the CO, NO, CO2 and NO2 gas molecules is (5,0) CNT-BNNT heterojunction through forming C-N bonds with adsorption energy of -0.26, -0.41 eV, -0.33 and -0.63 eV, respectively. Also, the adsorption of CO, NO, CO2 and NO2 gas molecules on (5,5) and (6,6) CNT-BNNT heterojunctions does not affect the electronic character of the CNT-BNNT heterojunctions, however the adsorption of NO and NO2 gas molecules on (5,0) and (9,0)CNT-BNNT heterojunctions in case of forming C-B bonds increases the band gaps to 1.21 eV and 1.52 eV, respectively. In addition, it is reported that the values of dipole moment for armchair (5,5) and (6,6) CNT-BNNT heterojunctions are not affected by gas adsorption. Also, for the zig-zag (5,0) and (9,0) CNT-BNNT heterojunctions, the values of dipole moment increase through forming C-N bonds and decrease through forming C-B bonds. In addition, it is reported that the highest dipole moment is obtained for (9,0) CNT-BNNT heterojunctions. Therefore, the zig-zag CNT-BNNT heterojunctions can be selected as good candidate for gas sensors.