Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the density-functional theory (DFT) was employed to investigate the performance of V₄C₃ MXene as an anode for LIBs and SIBs. The results predict the outstanding electrical conductivity when Li/Na is loaded on V₄C₃. Both Li_2xV₄C₃ and Na_2xV₄C₃ (x = 0.125, 0.5, 1, 1.5, and 2) showed expected low-average open-circuit voltages of 0.38 V and 0.14 V, respectively, along with a good Li/Na storage capacity of (223 mAhg⁻¹) and a good cycling performance. Furthermore, there was a low diffusion barrier of 0.048 eV for Li_0.0625V₄C₃ and 0.023 eV for Na_0.0625V₄C₃, implying the prompt intercalation/extraction of Li/Na. Based on the findings of the current study, V₄C₃-based materials may be utilized as an anode for Li/Na-ion batteries in future applications.

The strongly constrained and appropriately normed (SCAN) functional of density functional theory (DFT) conforms to all possible exact constraints required of a meta-GGA functional and offers good approximations for structural and energetic properties of solids in comparison to experiments. However, SCAN is unable to fully overcome the underestimation of band gap for perovskite oxide materials suitable for photocatalysis. In the present work, we use a combination of meta-GGAs SCAN and modified Becke–Johnson local density approximation (mBJ-LDA) potential functional to accurately compute the structural, energetic, mechanical, vibrational and optoelectronic properties of Ti and Zr based ABO₃ (A = Sr, Ba and B = Ti and Zr) perovskite oxides. In addition to evaluating their physical properties, the potential applications of these materials as photocatalyst operating in the UV region of the electromagnetic spectrum are also examined. We show that the structural, energetic, mechanical and vibrational properties calculated using SCAN are in better agreement with experimental data as compared to the commonly used semi-local functionals of DFT. However, the optoelectronic properties of the large band gap Ti and Zr based perovskite oxides are further improved if computed with the mBJ-LDA potential functional, whereby an even higher level of accuracy than with SCAN is achieved, with results that are comparable to the computationally expensive hybrid DFT functionals. On the whole, our DFT calculations indicate that a combination of SCAN and mBJ-LDA functionals for exploring the physical properties of large band gap perovskite oxides provide the means for identifying photocatalysts suitable for hydrogen production at low computational costs.

This paper focuses on the electronic and thermoelectric properties of monolayer MoS₂.

Antimony trisulfide (Sb₂Se₃), a non-toxic and accessible substance, has possibilities as a material for use in solar cells. The current study numerically analyses Sb₂Se₃ solar cells through the program Solar Cell Capacitance Simulator (SCAPS). A detailed simulation and analysis of the influence of the Sb₂Se₃ layer’s thickness, defect density, band gap, energy level, and carrier concentration on the devices’ performance are carried out. The results indicate that a good device performance is guaranteed with the following values in the Sb₂Se₃ layer: an 800 optimal thickness for the Sb₂Se₃ absorber; less than 10¹⁵ cm⁻³ for the absorber defect density; a 1.2 eV optimum band gap; a 0.1 eV energy level (above the valence band); and a 10¹⁴ cm⁻³ carrier concentration. The highest efficiency of 30% can be attained following optimization of diverse parameters. The simulation outcomes offer beneficial insights and directions for designing and engineering Sb₂Se₃ solar cells.

The high demand for renewable and clean energy has driven the exploration of advanced energy storage systems. Sodium-ion batteries (SIBs) are considered to be potential substitutes for Li-ion batteries (LIBs) because they are manufactured from raw materials that are cheap, less toxic, and abundantly available. Recent developments have demonstrated that two-dimensional (2D) materials have gained increasing interest as electrode candidates for efficient SIBs because of their enormous surface area and sufficient accommodating sites for the storage of Na ions. Herein, we explore the binding and diffusion mechanisms of Na on a 2D SnS sheet using density functional theory (DFT). The outcomes reveal that Na has a strong binding strength with SnS as well as charge transfer from Na to SnS, which affirms an excellent electrochemical performance. A transition from semiconducting (1.4 eV band gap) to metallic has been noted in the electronic structure after loading a minor amount of Na. In addition, a low open-circuit voltage (OCV) of 0.87 V and a high storage capacity of 357 mA h g⁻¹ show the suitability of the SnS monolayer for SIBs. In addition, the low activation barrier for Na migration (0.13 eV) is attractive for a fast sodiation/desodiation process. Henceforth, these encouraging outcomes suggest the application of the SnS sheet as an excellent anode for next-generation SIBs.