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Efficient and selective sensing of nitrogen containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions
摘要： Motivated by the promise of two-dimensional nanostructures in the field of gas sensing, we have employed van der Waals corrected density functional theory calculations to study the structural, electronic and gas sensing propensities of recently designed Si2BN monolayer. Our rigorous simulations reveal that the representative members of nitrogen containing gases (NCGs) such as NO, NO2 and NH3 binds extremely strongly on pristine Si2BN monolayer. However a strong dissociative adsorption in case of NO and NO2 would poison the Si2BN and ultimately reversibility of the monolayer would be compromised. Exploring the sensing mechanism in more realistic pre-oxidized conditions, the binding characteristics of O2@Si2BN changed dramatically, resulting into much lower adsorption in associative manner for all NO, NO2 and NH3. A visible change in work function indicates the variation in conductivity of O2@Si2BN upon the exposure of incident gases. Sustainable values of binding energies would also ensure a quick recovery time that makes O2@Si2BN an efficient nano sensor for pollutants like NCGs.
关键词： Conductivity,Adsorption,Work function,Recovery time,Monolayer
更新于2025-09-23 15:21:21
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[IEEE 2018 9th International Conference on Ultrawideband and Ultrashort Impulse Signals (UWBUSIS) - Odessa, Ukraine (2018.9.4-2018.9.7)] 2018 9th International Conference on Ultrawideband and Ultrashort Impulse Signals (UWBUSIS) - Mathematical Model of Transverse Circumferential Slots in Coaxial Line Shield With Nonhomogeneous Dielectric Interior
摘要： Excitation and scattering problem for transverse circumferential slots in a shield of coaxial line with dielectric insert just under the slot has been solved. Internal conductivity is determined including multiple reflections that are caused by dielectric insert of a finite length filling the feeder cross-section up. Formulas for radiation and reflection coefficients are presented.
关键词： dielectric insert,circumferential slot,reflection coefficient,radiation coefficient,line,conductivity,magnetomotive,force,coaxial
更新于2025-09-23 15:21:21
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Investigations on structural, optical and dielectric properties of Mn doped ZnO nanoparticles synthesized by co-precipitation method
摘要： Mn doped ZnO (ZnO:Mn) nanopowders with Mn:ZnO ratio from 0 to 3% were successfully synthesized by co-precipitation method. Their structural, optical, dielectric and conducting properties were investigated. All samples crystallize in the hexagonal wurtzite structure. The change in lattice parameters, bond length and preferential crystalline orientation for Mn doped ZnO samples indicates Mn2+ ions incorporation in ZnO lattice. Both micro-strain and dislocation density decrease due to doping whereas the average crystallite size increases suggesting the improvement of crystalline quality. The optical transmission in the visible region was improved as a result of doping. The observed decrease in ac conductivity (??????) with increasing Mn content is associated with the increase of defects amount. Cole-Cole plots of all samples were fitted to a circuit consisting in a parallel combination of a resistance and a constant phase element (CPE).
关键词： conductivity,optical properties,Mn doped ZnO,dielectric properties,XRD
更新于2025-09-23 15:21:21
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Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study
摘要： The improvement of thermoelectric ?gure of merit of silicon nanowire (SiNW) can be achieved by lowering its thermal conductivity. In this work, non-equilibrium molecular dynamics method was used to demonstrate that the thermal conductivity of bulk silicon crystal is drastically reduced when it is crafted as SiNW and that it can be reduced remarkably by including vacancy defects. It has been found that ‘centre vacancy defect’ contributes much more in reducing the thermal conductance than ‘surface vacancy defect’. The lowest thermal conductivity that occurs is about 52.1% of that of pristine SiNW, when 2% vacancy defect is introduced in the nanowire. The vibrational density of states analysis was performed to understand the nature of this reduction and it has been found that the various boundary scatterings of phonon signi?cantly reduce the thermal conductivity. Also, larger mass difference due to voids induces smaller thermal conductivity values. These results indicate that the inclusion of vacancy defects can enhance the thermoelectric performance of SiNWs.
关键词： molecular dynamics,silicon nanowire,thermoelectric performance,thermal conductivity,vacancy defects
更新于2025-09-23 15:21:21
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Electronic properties of graphene with point defects
摘要： This article attempts a point-by-point review of the electron spectrum of graphene containing defects (adsorbed atoms, substitutional atoms, vacancies) that can be adequately described within the Lifshitz model. In this regard, the known Hamiltonian for this model is calculated for the case of two-dimensional relativistic electrons, and the criteria for occurrence of an impurity resonance near a Dirac point are given. The theory of concentration band structure transformation of graphene is presented, from which it follows that a transport gap is opened upon reaching a strictly defined value of impurity concentration in the neighborhood of the energy of impurity resonance. At the same time, the question of the possibility (or impossibility) of localization in such a {spatially disordered system} of Dirac quasiparticles is analyzed. Based on this, it is possible to provide an explanation and present a description of a phenomenon recently observed in {impure graphene}, the metal-dielectric transition that appears as a direct consequence of the decrease of the Fermi energy of the system in the region of a transport gap. The concept of local spectrum rearrangement of graphene, which also occurs during the process of increased concentration of defects in it, is introduced and substantiated. Physical reasons are formulated, by which the position of the minimum of the low-temperature conductivity of graphene as a function of the Fermi energy of electrons corresponds to the impurity resonance energy rather than to the Dirac point, as has been validated in a number of theoretical and test studies. Here, it appears that the minimum value is not a universal magnitude, but depends on the concentration of defects. Analytical examination of impurity effects is accompanied by numerical modeling of the system under study, as a result of which complete correspondence has been established between these two approaches. In particular, the overall picture of spectrum rearrangement, localization of electron states, and also the effects having local nature are confirmed.
关键词： electron spectrum,transport gap,Lifshitz model,impurity resonance,metal-dielectric transition,graphene,local spectrum rearrangement,conductivity,point defects
更新于2025-09-23 15:21:21
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Efficiency of Charge-Transfer Doping in Organic Semiconductors Probed with Quantitative Microwave and Direct-Current Conductance
摘要： Although molecular charge-transfer doping is widely used to manipulate carrier density in organic semiconductors, only a small fraction of charge carriers typically escape the Coulomb potential of dopant counterions to contribute to electrical conductivity. Here, we utilize microwave and direct-current (DC) measurements of electrical conductivity to demonstrate that a high percentage of charge carriers in redox-doped semiconducting single-walled carbon nanotube (s-SWCNT) networks is delocalized as a free carrier density in the π-electron system (estimated as >46% at high doping densities). The microwave and four-point probe conductivities of hole-doped s-SWCNT films quantitatively match over almost 4 orders of magnitude in conductance, indicating that both measurements are dominated by the same population of delocalized carriers. We address the relevance of this surprising one-to-one correspondence by discussing the degree to which local environmental parameters (e.g., tube?tube junctions, the relative Coulombic stabilization, and local bonding environment) may impact magnitudes of each transport measurement.
关键词： microwave conductivity,organic semiconductors,single-walled carbon nanotube,charge-transfer doping,DC conductivity
更新于2025-09-23 15:21:01
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Hydroxymethyl Functionalized PEDOT-MeOH:PSS for Perovskite Solar Cells
摘要： Poly(hydroxymethylated-3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT-MeOH:PSS) conducting polymers are synthesized and incorporated in inverted structured perovskite solar cells (PVSCs) as hole transport materials. The highest occupied molecular orbital of PEDOT-MeOH is lowered by adding a hydroxymethyl (-MeOH) functional group to ethylenedioxythiophene (EDOT), and thus the work function of PEDOT-MeOH:PSS is increased. Additionally, hydrogen bonding can be formed among EDOT-MeOH monomers and between EDOT-MeOH monomers and sulfate groups on PSS, which promote PEDOT-MeOH chain growth and enhance PSS doping. The electronic, microstructural, and surface morphological properties of PEDOT-MeOH:PSS are modified by changing the amount of PSS and ferric oxidizing agent used in the polymerization and by adding ethylene glycol in the post-synthesis treatment. The PVSCs based on ethylene glycol treated PEDOT-MeOH:PSS overperform the PVSCs based on commercial PEDOT:PSS because of the better energetic alignment and the enhancement of PEDOT-MeOH:PSS electrical conductivity. This work opens the way to develop new hole transport materials for highly efficient inverted PVSCs.
关键词： hole transport material,perovskite,solar cell,electrical conductivity,work function
更新于2025-09-23 15:21:01
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Profound optical analysis for novel amorphous Cu2FeSnS4 thin films as an absorber layer for thin film solar cells
摘要： In this study, quaternary kesterite Cu2FeSnS4 (CFTS4) has been selected due to its interesting optical and electrical characteristics. The CFTS4 films were prepared by exploiting the chemical bath deposition process at room temperature. The films were prepared at different deposition periods (1, 3, 5 and 7 h). The EDAX technique was helped in evaluating the compositional element ratio which near to 2:1:1:4. The morphology and structure of CFTS4 films have been examined by utilizing X-ray diffraction, and field emission scanning electron microscope techniques. XRD charts revealed the absence of sharp peaks and approved the amorphous nature of films under investigations. The transmittance and reflectance data were employed to compute the linear and nonlinear optical constants of the as-deposited CFTS4 films. The energy gap calculations for the CFTS4 films grown on glass substrate displayed a direct energy gap and by increasing the deposition time, a reduction in energy gap values from 1.41 to 1.19 eV was obtained. The deep analysis of linear/nonlinear optical properties as a function of deposition time has revealed many characteristics of the investigated films. Moreover, the nonlinear parameters (refractive index n2, nonlinear absorption coefficient βc and the third-order nonlinear optical susceptibility χ(3)) of the CFTS4 films were boosted with rising up the film thickness and their high values imply the possibility of utilizing these films in various optoelectronic applications.
关键词： Optical conductivity,Energy gap,Optoelectronic applications,Chemical bath deposition technique,CFTS4 thin films
更新于2025-09-23 15:21:01
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Effect of PbS quantum dot-doped polysulfide nanofiber gel polymer electrolyte on efficiency enhancement in CdS quantum dot-sensitized TiO2 solar cells
摘要： Quantum dot-sensitized solar cells (QDSSCs) are among the most promising low cost third generation solar cells. Semiconductor quantum dots have unique properties such as high molar extinction coefficients, tunable energy gap by the quantum confinement effect and the ability of multiple exciton generation. In this study, stable CdS QDSSCs were fabricated by using polysulfide liquid electrolytes and also by using cellulose acetate nanofiber-based gel electrolytes. Incorporation of PbS Q dots to the liquid or gel electrolyte showed a significant enhancement in solar cell efficiency. Under the simulated light of 100 mW cm-1 the efficiency of the polysulfide liquid electrolyte based CdS QD solar cells increased from 1.19% to 1.51% and the efficiency of the nanofibre gel electrolyte based CdS QD solar cells increased from 0.94 % to 1.46% due to the incorporation of 5% (wt/wt) PbS Q dots into the respective electrolytes. The efficiency increase has been attributed to the increase in short circuit photocurrent density due to increased sulfide ion (S2-) conductivity evidently caused by indirect ionic dissociation facilitated by PbS QDs.
关键词： Sulfide ion conductivity,Nanofibre gel electrolyte,Efficiency enhancement,Quantum dot sensitized solar cells,Quantum dot doped electrolyte
更新于2025-09-23 15:21:01
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Continuous Synthesis of Double-Walled Carbon Nanotubes with Water-Assisted Floating Catalyst Chemical Vapor Deposition
摘要： Double-walled carbon nanotubes (DWCNTs) were synthesized and continuously collected using a water-assisted ?oating catalyst chemical vapor deposition (FCCVD) method. Di?ering from the conventional water-assisted synthesis in which water vapor is one part of the carrier gas mixture, we included de-ionized water in the catalyst system, which achieved a more uniform and controlled distribution for e?cient DWCNT production. Using a water-assisted FCCVD process with optimized conditions, a transition from multi- to double-walled CNTs was observed with a decrease in diameters from 19–23 nm to 10–15 nm in tandem with an elevated Raman IG/ID ratio up to 10.23, and corroborated from the decomposition peak shifts in thermogravimetric data. To characterize the mechanical and electrical improvements, the FCCVD-CNT/bismaleimide (BMI) composites with di?erent water concentrations were manufactured, revealing high electrical conductivity of 1720 S/cm along the bundle alignment (collection) direction, and the nano-indentation tests showed an axial reduced modulus at 65 GPa. A consistent value of the anisotropic ratio at ~3 was observed comparing the longitudinal and transverse properties. The continuous capability of the presented method while maintaining high quality is expected to result in an improved DWCNT mass production process and potentially enhance the structural and electrical applications of CNT nanocomposites.
关键词： water-assisted FCCVD,anisotropic ratio,double-walled carbon nanotube (DWCNT) synthesis,electrical conductivity,nano-indentation
更新于2025-09-23 15:21:01