Responses Toward Structural, Electrical, Optical, and Mechanical Properties of RbGeF3 Under Pressure: DFT Insights

Abstract

Abstract Density functional theory is used in the current study to thoroughly examine the physical properties of perovskites made of halide RbGeF3 under a variety of hydrostatic pressure ranges between 0 and 50 GPa. This research seeks to reduce the electronic bandgap of RbGeF3 under pressure to enhance the optical properties and evaluate the compounds' decency for usage in optoelectronic and electrical uses. The precision of the structural characteristics is relatively high, and they fit well with published earlier research. A higher interaction between atoms is also a result of the large drop in lattice characteristics and link length. Pressurization reveals the ionic and covalent characteristics of the bonds between Rb‐F and Ge‐F, respectively. Both the conductivity and the optical absorbance vary noticeably when hydrostatic pressure is applied. A zero bandgap finally arises via pressure‐induced bandgap shrinkage, improving conductivity and electromagnetic absorption. Based on their optical properties, the materials being studied could be used in a variety of visible and ultraviolet optoelectronic devices. External pressure increases the anisotropy and ductility of the aforementioned perovskites, hence influencing their mechanical behavior. This study describes the changes in physical characteristics brought on by applied stress and offers a thorough examination of those changes.

Keywords

• density functional theory
• ductility
• first principle
• optical conductivity
• semimetal
• zero bandgap