Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI3 Perovskite Materials under Hydrostatic Pressure

Density‐functional theory (DFT) has proven to be invaluable for investigating the physical properties of perovskite materials under varying pressure conditions to uncover potential applications in the field of optoelectronics. Herein, lead‐free XSrI3 (X = FA+, MA+, and DMA+ [formamidinium (FA+), methylammonium (MA+), and dimethylammonium (DMA)]) perovskites are designed and utilized using DFT calculations for promising solar cell applications. The application of pressure to these perovskites leads to a reduction in their lattice parameters, thereby enhancing atom interactions within the material. This compression of the crystal lattice also exerts a significant influence on the electronic band structure and the number of available electronic states, providing valuable insights into their semiconducting properties. Moreover, applying pressure results in a narrower bandgap in the perovskite halides, thus broadening the range of light absorption and potentially increasing light‐absorption efficiency. In this work, the feasibility of employing XSrI3 perovskites for enhanced optical performance is highlighted and valuable directions for further exploration in this field are offered. The insights gained from this theoretical study may hold the potential to advance the development of perovskite‐based materials for various optoelectronic applications.