First-principles density functional theory (DFT) calculations are employed to investigate the structural, optoelectronic, mechan ical, thermodynamic, and hydrogen storage properties of XCsSiH6 (X = K, Rb). The hydrogen atoms form discrete SiH6 octahedra stabil ized by alkali metal cations, confirming a stable cubic F¯ 43m symmetry upon structural optimization. Both compounds exhibit both thermal and dynamical stability. The calculated gravimetric hydrogen storage capacities are 2.94wt% for KCsSiH6 and 2.40wt% for RbC sSiH6. Electronic band structure analysis indicates indirect band gaps of 3.14 eV (KCsSiH6) and 3.17 eV (RbCsSiH6), with hydrogen con tributing mainly to the valence band maximum (VBM) and Cs/Rb/K atoms to the conduction band minimum (CBM). Optical property analyses of the dielectric response, absorption, and reflectivity show pronounced ultraviolet activity, suggesting suitability for optoelec tronic and UV-filtering applications. Both hydrides are found to be brittle yet elastically isotropic, with KCsSiH6 being slightly less stiff than RbCsSiH6. Comprehensive thermodynamic analysis demonstrates favorable variations in entropy, heat capacity, and Gibbs free en ergy up to 800 K, indicating the pronounced thermal stability of the investigated systems. Overall, XCsSiH6 hydrides appear to be stable semiconductors with moderate hydrogen storage capacity and desirable optical properties, suitable for various energy and electronic ap plications.

Title

International Journal of Minerals, Metallurgy and Materials

Publisher

Springer-Verlag

Publisher Country

China

Indexing

Thomson Reuters

Impact Factor

7.2

Publication Type

Both (Printed and Online)

Volume

33

Year

2026

Pages

14