Effect of Various Electron and Hole Transport Layers on the Performance of CsPbI-Based Perovskite Solar Cells: A Numerical Investigation in DFT, SCAPS-1D, and wxAMPS Frameworks.

CsPbI has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI absorber to compare and evaluate its structural, electronic, and optical properties.

Alkaline-Earth Metal Effects on Physical Properties of Ferromagnetic AVO (A = Ba, Sr, Ca, and Mg): Density Functional Theory Insights.

The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+ formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively.

Hydrothermal Synthesis and Crystal Structure of a Novel Bismuth Oxide: (KSr)(NaCaBi)O.

A novel distorted perovskite-type (KSr)(NaCaBi)O was prepared by a hydrothermal method using the starting materials NaBiO·HO, Sr(OH)·8HO, Ca(OH), and KOH. Single-crystal X-ray diffraction of the novel compound revealed a GdFeO-related structure belonging to the monoclinic system of the space group with the following cell parameters: = 11.8927 (17) Å, = 11.

Electronic Structure of In Se Electron Transport Layer for Chalcogenide/p-Si Heterojunction Solar Cells.

In this article, we perform density functional theory calculation to investigate the electronic and optical properties of newly reported In Se compound using CAmbridge Serial Total Energy Package (CASTEP). Structural parameters obtained from the calculations agree well with the available experimental data, indicating their stability. In the band structure of In Se ( = 0, 0.