Pressure induced variations from semiconducting to metallic for halide perovskite NaBeCl3 by first-principle calculations

By the first-principles, the mechanical, electronic, and optical properties of NaBeCl3 cubic crystal at 0 ~ 200 GPa are systematically researched for the first time. The lattice constant of NaBeCl3 is 4.55 Å. According to Cauchy's pressure, B/G and Poisson's ratio, NaBeCl3 exhibits excellent ductility under various pressures. The Poisson's ratio indicates the bonding type of NaBeCl3 is ionic. The electronic properties suggest that NaBeCl3 is an indirect semiconductor with a visible band gap of 2.314 eV at 0 GPa. Its band gap always narrows as pressure increases from 0 to 120 GPa. And NaBeCl3 demonstrates semimetal behavior at 120 GPa. When the pressure exceeds 120 GPa, NaBeCl3 exhibits metallic behavior. Additionally, the results of optical properties show that the wide range of absorbed energy, high absorption peak, and high peak of dielectric function at high pressure make NaBeCl3 potential for optoelectronic devices. The research in this paper would contribute to the theoretical guidance for future experimental studies of the NaBeCl3 crystal.