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Abstract

Our work presents comprehensive first-principles exploration of the structural, mechanical, electronic, and optical properties of various phases of novel APo (A = Ge, Sn, Pb) binary polonides. Utilizing the WIEN2k code within the density functional theory (DFT) framework, we unveil unique insights into these materials for the first time. Structural optimization and elastic constant calculations confirm the mechanical stability of all investigated polonides, satisfying standard stability criteria. The computed elastic moduli reveal a brittle nature consistent with the anticipated covalent bonding character. GePo is found to exhibit the highest value of Debye temperature and acoustic velocities. Electronic band structure and density of states calculations unveil semiconducting behavior with direct band gaps, suggesting slight retardation in electronic transitions. Notably, the calculated optical properties corroborate the band structure and density of state results, providing further validation. Based on these theoretically predicted findings, we propose that these binary polonides exhibit remarkable mechanical stability and hold immense promise for applications in spintronic and optoelectronic devices.