2025/10/21 by Ayan Chakravorty, Chakravorty, Ayan, Surajit Adhikari +3
Engineering · Materials Science · #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.2510.19029
openalex publication_date 2025/10/21 · openalex created_date 2025/10/24 · openalex updated_date 2026/07/28
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 X3BI3 (X = Ca, Sr; B = P, As, Sb, Bi) using state-of-the-art first-principles calculations. All the compounds exhibit direct bandgaps with G0W0@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 cm2V-1s-1. These properties establish X3BI3 materials as viable candidates for next-generation optoelectronic devices.