Pressure induced semiconductor to metal phase transition of NaBeBr3 perovskite for optoelectronic applications based on first-principle calculations

The first principles are employed to investigate the mechanical and photoelectric properties of NaBeBr3 perovskite within the pressure range of 0 to 125 GPa for the first time. Considering the formation energy and elastic constants, NaBeBr3 exhibits thermodynamic and mechanical stability. Furthermore, the tolerance factor and octahedral factor confirm the structural stability of NaBeBr3. Mechanical properties indicate that NaBeBr3 possesses metallic bonding characteristics and good ductility across various pressures. The band structure shows that NaBeBr3 is an indirect semiconductor at 0 GPa. As pressure increases, the band gap decreases, with a transition from semiconducting to metallic behavior at 97 GPa. The optical properties show that NaBeBr3 has a wide absorption energy range and a high absorption peak in the ultraviolet (UV) region, indicating its potential applications in UV optical devices. As pressure increases, the peaks of all these spectra also increase. The calculated properties demonstrate its potential in photoelectronic applications.