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DFT insight into the phase stability, optoelectronic, elastic, vibrational, and thermodynamic properties of metal chalcogenides RbKM (M = S, Se, Te) for energy harvesting technology

In this manuscript, the structural, optoelectronic, elastic, vibrational, and thermodynamic properties of RbKM (M = S, Se, Te) chalcogenides are explored via first principles approach. The estimated equilibrium lattice parameters a(c) through the TB-mBJ functional are 5.3876 Å (8.2810 Å), 5.2700 Å (8.6550 Å) and 5.2656 Å (8.7707 Å) for RbKS, RbKSe and RbKTe, respectively. The large value of the cohesive (Ecoh) and formation energy (Eform) reveals that all these compounds are stable at 0 K that may be difficult to decompose at ambient conditions. The direct band gap for RbKS, RbKSe and RbKTe is noted as 4.05 eV, 3.71 eV and 3.63 eV, respectively that is sufficient to declare them as semiconducting materials. So far as, the projected density of states (PDOS), pseudo electrons residing in d orbitals of the rubidium atoms contribute in the conduction region and p orbitals of chalcogen elements partake in the valence band. The optical parameters are determined by Kramers-Kronig relations. The elastic constants unveil that all compounds are mechanically stable and hold anisotropic nature. Here the vibrational properties of RbKM (M = S, Se, Te) are examined through Density functional perturbation theory (DFPT) technique. The Harmonic Approximation Method (HAM) is utilized to seek thermodynamic stability that is ensured due to the observance of negative free energy for all cases. Our theoretical outcomes for RbKM (M = S, Se, Te) can contribute significantly to amelioration for future research in devising optoelectronic and energy harvesting like appliances.

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Recent advances in Lanthanum-based photocatalysts with engineering aspects for photocatalytic hydrogen production: A critical review

Photocatalytic water splitting is a favourable technology to solve present-day environmental pollution and energy crises by generating green hydrogen. In this context, a variety of materials have been investigated as photocatalysts for H2 generation. Among the materials, Lanthanum (La) based materials have emerged as promising candidates for H2 generation due to their unique electronic and structural properties. La can enhance the catalytic activity of other metals or metal oxides when used as a co-catalyst. La can also modify the surface properties of catalysts, such as surface acidity or basicity, which can influence the adsorption and activation of reactant molecules. Herein, recent progress in the La-based cocatalyst and semiconducting materials towards H2 generation with their engineering aspects has been discussed. First, the fundamentals and properties of La-based materials involved in the photocatalytic generation of H2 are discussed. The strategies including La used as dopant and co-dopant and its effect on the photocatalytic performance are discussed. Numerous La-based compounds and their composites are discussed to analyse their photocatalytic performance towards H2 production. In addition, it explores various engineering strategies including heterojunction formation, surface modification, defect engineering and morphology control, to tailor the properties of La-based materials for enhanced photocatalytic H2 production. In conclusion, La-based materials provide valuable insights to propel the development of efficient and sustainable photocatalytic systems for hydrogen generation.

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Synthesis and characterization of MoS2-COOH /Co composite as electrode material for Asymmetric supercapacitors (SCs) and devices

Transition Metal Dichalcogenide (TMD) supercapacitors have garnered significant interest due to their considerable potential. Contributing to the advancements in this field, our study focuses on the first successful synthesis of nanoparticle Co-doped MoS2-COOH using a hydrothermal approach. We examine its performance in electrochemical applications, specifically as an electrode for a supercapacitor. The MoS2-COOH/Co composite was characterized using various techniques, including X-Ray diffraction (XRD), Fourier-transform infrared spectrum (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) spectroscopy, adsorption–desorption isotherm, and thermogravimetric analysis (TGA). The supercapacitive characteristics of MoS2-COOH/Co composite in a 1 M KCl electrolyte were analyzed through cyclic voltammetry (CV), continuous current charge-discharge cycling (CD), and electrochemical impedance spectroscopy (EIS). Following 3000 charge-discharge cycles, the MoS2-COOH/Co electrode, constructed on Ni foam, exhibited a unique capacitance of 2500 F g−1 with a cyclic retention of 85 % at a density of 20 mA cm−2. The synthesized material demonstrated excellent electrochemical performance for supercapacitor applications, as evidenced by Nyquist and Bode phase angle results.

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