Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations.

Equilibrium molecular dynamics (EMD) simulations have been performed to investigate the structural analysis and thermal conductivity (λ) of semiconducting (8,0) and metallic (12,0) zigzag single-walled carbon nanotubes (SWCNTs) for varying ±Î³(%) strains. For the first time, the present outcomes provide valuable insights into the relationship between the structural properties of zigzag SWCNTs and corresponding thermal behavior, which is essential for the development of high-performance nanocomposites. The radial distribution function (RDF) has been employed to assess the buckling and deformation understandings of the (8,0) and (12,0) SWCNTs for a wide range of temperature T(K) and varying ±Î³(%) strains. The visualization of SWCNTs shows that the earlier buckling and deformation processes are observed for semiconducting SWCNTs as compared to metallic SWCNTs for high T(K) and it also evident through an abrupt increase in RDF peaks. The RDF and visualization analyses demonstrate that the (8,0) SWCNTs can more tunable under compressive than tensile strains, however, the (12,0) zigzag SWCNTs indicate an opposite trend and may tolerate more tensile than compressive strains. Investigations show that the tunable domain of ±Î³(%) strains decreases from (-10%≤ γ ≤+19%) to (-5%≤ γ ≤+10%) for (8,0) SWCNTs and the buckling process shifts to lower ±Î³(%) for (12,0) SWCNTs with increasing T(K). For intermediate-high T(K), the λ(T) of (12,0) SWCNTs is high but the (8,0) SWCNTs show certainly high λ(T) for low T(K). The present λ(T, ±Î³) data are in reasonable agreement with parts of previous NEMD, GK-HNEMD data and experimental investigations with simulation results generally under predicting the λ(T, ±Î³) by the ∼1% to ∼20%, regardless of the ±Î³(%) strains, depending on T(K). Our simulation data significantly expand the strain range to -10% ≤ γ ≤ +19% for both zigzag SWCNTs, depending on temperature T(K). This extension of the range aims to establish a tunable regime and delve into the intrinsic characteristics of zigzag SWCNTs, building upon previous work.

Ba2-xHoxSr2-yNiyFe12O22 and its composite with MXene: synthesis, characterization and enhanced visible light mediated photocatalytic activity for colored dye and pesticide.

The rapid recombination of charges of photogenerated electrons and holes severely limits single semiconductor photocatalytic applications. In this study, a simple and facile sol-gel approach was used to synthesize Ba2-xHoxSr2-yNiyFe12O22 (x = 0, 0.1 and y = 0, 0.5). The composite of holmium-nickel doped barium-strontium ferrite with MXene (Ba1.9Ho0.1Sr1.5Ni0.5Fe12O22@MXene) was synthesized by ultrasonication method. These synthesized samples were subsequently used to photodegrade rhodamine B (RhB) and pendimethalin under visible light illumination. The results of the experiments demonstrated that MXene, as a cocatalyst, considerably reduces the rate of recombination of charges and broadens absorption of visible light by providing increased surface functional groups to improve the photocatalytic activity of synthesized samples. MXene is thermally stable, have high electrical conductivity, have adjustable bandgap, and hydrophilic in nature. The optimized Ba1.9Ho0.1Sr1.5Ni0.5Fe12O22@MXene composite demonstrated an excellent photocatalytic rate by degrading 78.88% RhB and 75.59% pendimethalin in 140 minutes. Moreover, the scavenging experiment revealed that photogenerated electrons and holes were the primary active species involved in RhB and pendimethalin photodegradation, respectively. Ba1.9Ho0.1Sr1.5Ni0.5Fe12O22@MXene showed increased photocatalytic behavior because it has increased surface area which decreases rate of recombination of electron and hole pair, hence photocatalytic activity increases. It is observed that Ba1.9Ho0.1Sr1.5Ni0.5Fe12O22@MXene has potential application in photocatalytic degradation of harmful pollutants.

Synthesis of nickel nanowires (Ni-NWs) as high ferromagnetic material by electrodeposition technique.

Metallic nanowires (NWs) and their different compounds display incredible prospects for their use in various applications including media storage, sensor and solar cell devices along with the biological drug delivery systems. In this research work, the metallic NWs like nickel nanowires (Ni-NWs) are synthesized successfully by employing electrodeposition process. Anodic aluminum oxide (AAO) templates are employed as a platform with copper metal coating which acts as an active cathode. The synthesized Ni-NWs are examined through various characterization techniques including X-ray diffraction (XRD), scanning electron microscope (SEM) and vibrating sample magnetometer (VSM) to study the crystal structure, surface morphology and magnetic properties, respectively. The XRD analysis shows the development of various diffraction planes like Ni (111), Ni (200), Ni (220) which confirms the formation of polycrystalline nickel NWs. The SEM analysis reveals that the range of diameter and length of nickel NWs are found to be ∼160 to 200 and ∼4 to 11 micron respectively showing high aspect ratio (ranged from ∼200 to 300). The ferromagnetic behavior of Ni-NWs is confirmed by the hysteresis loop carried out for parallel and perpendicular configurations having Hc = 100 and 206 Oe, respectively. The obtained results suggest that the synthesized Ni- NWs may be used for high-density media storage devices.

Tuning the Electronic and Optical Properties of the ZrS2/PtS2 van der Waals Heterostructure by an External Electric Field and Vertical Strain.

Two-dimensional (2D) material-based heterostructures gain increasing interest due to their extraordinary properties and excellent potential for the optoelectronic devices. This study deals with modulation of electronic and optical properties of the ZrS2/PtS2 van der Waals heterostructure under vertical strain and an external electric field based on first principles calculation. Different stacking of ZrS2 and PtS2 layers are considered for the heterostructure formation and the most stable structure with lowest binding energy is selected for further calculations. The stable ZrS2/PtS2 heterostructure shows an indirect band gap of 0.74 eV, which is smaller than that of both ZrS2 and PtS2 monolayers. With the applied external electric field, the band gap value of the ZrS2/PtS2 heterostructure increases with the negative electric field and decreases with the positive electric field. It is observed that the indirect-to-direct band gap transition occurs when the highest negative value of the electric field is applied. In the case of vertical strain applied to the heterostructure, with an increase in compressive strain, the band gap decreases and vice versa for tensile strain. Optical absorption spectra show significant absorption in the visible light region to the ultraviolet light region. This study shows that the electronic and optical properties of ZrS2/PtS2 heterostructures can be modulated by using vertical strains and an external electric field.