Decoding optoelectronic behavior in X$_3$BI$_3$ antiperovskite derivatives through many-body perturbation theory

Abstract

Antiperovskite derivatives have emerged as promising candidates for optoelectronic applications. However, due to the significant computational cost, their excitonic and polaronic properties remain underexplored despite being critical for optoelectronic performance. Here, we present the structural, electronic, optical, excitonic, and polaronic properties of a series of antiperovskite derivatives with the chemical formula X$_{3}$BI$_{3}$ (X = Ca, Sr; B = P, As, Sb, Bi) using state-of-the-art first-principles calculations. All the compounds exhibit direct bandgaps with G$_{0}$W$_{0}$@PBE bandgap ranging from 2.42 to 3.02 eV, optimal for efficient light absorption with minimal energy loss. Exciton binding energies (0.258-0.318 eV) indicate moderate Coulomb attraction, favoring exciton dissociation. Employing the Feynman polaron model, we established the polaronic properties, where weak to intermediate carrier-phonon coupling was observed, with polaron mobilities reaching values up to 37.19 cm$^{2}$V$^{-1}$s$^{-1}$. These properties establish X$_{3}$BI$_{3}$ materials as viable candidates for next-generation optoelectronic devices.