First-principles study on the mechanical and electronic properties of energetic silver-based molecular perovskite

Abstract

This study presents the investigations of structural, mechanical, electronic properties of a group of new energetic silver-based perovskites for the first time using the DFT framework. This series includes compounds such as (H₂A)[Ag(ClO₄)₃] (where H₂A represents H₂dabco²⁺, H₂pz²⁺, H₂mpz²⁺, H₂hpz²⁺), which are denoted as DAP-5, PAP-5, PAP-M5, and PAP-H5, respectively. The VASP and lobster packages are used in which the solid modified Perdew, Burke, and Ernzerhof (PBE) functional (PBEsol) is used as the exchange correlation functional to obtain better results. The finite difference method in VASP is used to calculate mechanical properties, including elastic constant, Poisson’s ratio, elastic modulus, anisotropy factor and Pugh’s ratio. Based on the value of band gap and distribution of hydrogen bond content, it can be deduced that PAP-M5 exhibits the highest impact sensitivity, while PAP-5 shows the lowest sensitivity. DOS analysis shows that there are strong bonds between Ag-O atoms. The calculation results of projected crystal orbital Hamilton population (pCOHP) method show that the bond strength between Ag atom at B site and O atom at X site in PAP-H5 perovskite materials is the largest.