Tight-binding simulations for bulk and low dimensional properties of SiC

Based on an orthogonal sp³s^∗${\mathit{sp}}^3{s}^{\ast }$ basis set, we report a tight-binding model and its transferable Si–C, C–C and Si–Si interatomic parameters. Our calculations are performed to study the structural properties of SiC in different configurations, namely, bulk, surface, clusters, and point defects. It is essential to involve the two-center intra-atomic parameters and the local environment dependent on-site atomic energy levels to get more accurate results for bulk and low dimensional configurations of SiC. In addition, the structural and electronic properties of higher-coordinated metallic structures are well described besides to those of lower-coordinated covalent structures. The parametrization of tight-binding model is found by a simultaneous fit to the structural and electronic structures of SiC in various bulk crystal configurations and its transferability to low dimensional systems. In this scheme, the results for surface energies, native formation energies, and stacking fault energies, as well as some medium size clusters are in reasonable accordance with the available experimental and theoretical calculations.     

Synthesis,spectroscopic study,X-ray diffraction,and comparative antimicrobial study of Schiff bases based on o-toluidine and their Co(II) complexes

Schiff bases are versatile compounds for the design of the ternary complex. An experiment has been made to synthesize two novel complexes of Co(II). Here, The primary ligand, L₁ was prepared by the condensation reaction of o-toluidine with 3-formyl chromone or o-toluidine with 3- methylquinolinecarbaldehyde and the secondary ligand which was 8-Hydroxyquinoline. These potent complexes were prepared by condensation of primary and secondary ligands with Cobalt salt. The reaction was performed through the conventional reflux method. The newly synthesized chromone and quinoline derived novel compounds are proposed to have significant antimicrobial activity against selective strains of bacteria and fungi. This can be great opportunity for researchers and the use of biological applications of the synthesized novel compounds can be a part of unique field of research for the future to be focus. Chromone derivative has great biological diversity in the medicinal and pharmaceutical fields. Along with these compounds, quinoline derivatives also have antibacterial, and antifungal activities. The synthesized ligand and complex were characterized by elemental analysis, molecular weight determination, magnetic moment measurement, melting point determination, spectral analysis (IR, UV–Vis, ¹H NMR, Mass, etc.), and X-ray diffraction. The synthesized complexes were paramagnetic and non-electrolytic in nature. The Uv–Vis, FTIR, NMR, and Mass spectra suggest the octahedral geometry of the complexes. The synthesized compounds were further evaluated for biological studies against selected bacterial and fungal strains. It has been observed that the antimicrobial activity of most of the complexes are better than that of ligands.     

Analysis of buoyancy assisting and opposing flows of colloidal mixture of titanium oxide,silver, and aluminium oxide nanoparticles with water due to exponentially stretchable surface

Energy is essential for a nation's economic growth. Energy is recognized in contemporary society as being crucial to the development of quality of life and sustainability. The environment transforms/absorbs heat and sunlight in a variety of ways. Some of these transitions lead to the flow of renewable energy sources like wind and biomass. Solar energy has become one of the promising alternative energy sources in the future because to the improvements made to enhance its performance. In this context, the impact of solar radiation on modified nanofluid flow over an exponential stretching sheet is examined. Using the proper similarity transformations, the governing equations for the flow assumptions are reduced to ordinary differential equations. The numerical simulation of these simplified equations is then performed using the Runge-Kutta Fehlberg method and the shooting methodology. With the aid of graphs and tables, the effects of numerous parameters on the involved fields are described. Results reveal that the modified nano liquid shows increased heat transport for opposing flow situation than the assisting flow situation for incremented values of porosity parameter and volume fraction. The modified nanoliquid shows increased heat transport for opposing flow situation with respect to augmented values of radiation parameter.     

Birefringence Regulation by Clarifying the Relationship Between Stereochemically Active Lone Pairs and Optical Anisotropy in Tin-based Ternary Halides

It is important to establish and clarify the relationship between stereochemically active lone pairs and birefringence, since it is one of the significantly effective routes to explore birefringent crystals by introducing Sn-centered polyhedra with stereochemically active lone pairs. Herein, four tin(II)-based ternary halides A₃SnCl₅ and ASn₂Cl₅ (A=NH₄ and Rb) have been synthesized successfully. The experimental birefringence of Rb₃SnCl₅ and RbSn₂Cl₅ is larger than or equal to 0.046 and 0.123@546 nm, respectively. Through investigating the alkali or alkaline-earth metal tin(II)-based ternary halides, the structure-performance relationship has been concluded between stereochemically active lone pairs and optical anisotropy. It is beneficial to the analysis and prediction of birefringence in tin-based halides and provides a guide for exploring tin(II)-based optoelectronic functional materials.     

Morphology Optimization of the Photoactive Layer through Crystallinity and Miscibility Regulation for High-performance Polymer Solar Cells

On the premise of strongly crystalline materials involved, it is a challenge to control the phase separation of bulk-heterojunction donor/acceptor active layer to fabricate high-performance polymer solar cells (PSCs). Herein, we develop a molecular design strategy of the third component to synthesize three guest materials (namely BTPT, BTP-Th, and BTP-2Th) to address this issue. We investigate and reveal the effect of crystallinity and miscibility of the third component in controlling the phase separation of Y6-derivatives-based blend film. As a result, a remarkable power-conversion efficiency of 18.53 % is obtained in the ternary PSC based on PTQ10 : m-BTP-PhC6 with BTP-Th as the third component, which is a significant improvement with regard to the efficiency of 17.22 % for the control binary device. Our study offers a molecular design strategy to develop a third component for building ternary PSCs in terms of crystallinity and miscibility regulation.