Comprehensive investigation of Rb2LuCl5 and Rb2PrCl5 rare earth-based scintillation materials using density functional theory

Abstract

In this paper, we investigate the structural, elastic, electronic, and optical properties of the new rare earth-based scintillation materials $R{b}_{2}LuC{l}_5$ and $R{b}_{2}PrC{l}_5$ using DFT calculations. The results show that both compounds are dynamically stable. Analysis of the elastic properties reveals that $R{b}_{2}PrC{l}_5$ is more isotropic in its mechanical behavior, while $R{b}_{2}LuC{l}_5$ exhibits a greater degree of anisotropy. Both $R{b}_{2}LuC{l}_5$ and $R{b}_{2}PrC{l}_5$ have direct band gaps (5.0698 and 4.7022 eV, respectively), according to electronic structure calculations. In terms of optical properties, both compounds exhibit higher transmittance and lower reflectance at lower energies. Calculated light yields show that under ideal conditions, $R{b}_{2}LuC{l}_5$ can achieve a light yield of 78898 photons per $MeV$, while $R{b}_{2}PrC{l}_5$ can reach a light yield of 85066 photons per $MeV$. This study provides valuable insights into the properties of these new rare earth-based scintillation materials, which can contribute to the development and optimization of improved scintillation detectors.