New novel 2D-dimensional excitonic solar cell material: Zr2SeF2 semiconducting MOene family via ab initio calculations

Umpire Inca N.R.; Aparicio Huacarpuma B.D.; Vizcardo Cornejo M.A.; Ribeiro L.A., Junior; Dias A.C. · Chemical Physics Letters (2026) · DOI: 10.1016/j.cplett.2026.142795

Resumen

In this study, we use a DFT to investigate the excitonic and optoelectronic properties of 2D Zr2SeF2. Phonon dispersion and mechanical results confirm its stability, while HSE06 calculations reveal a direct bandgap of 1.13 eV. Solving the Bethe–Salpeter-Equation yields an exciton binding energy of 241 meV and broad absorption across the IR-to-UV spectrum regions. The theoretical Power Conversion Efficiency reaches 32.20% at 300 K and 46.17% at 50 K corresponding theoretical upper bound assuming. Accounting for quasiparticle effects, efficiency remains high (27.38% and 42.99%), positioning this material as a robust candidate for high-performance solar cells in space missions and cryogenic applications.

Instituciones: Universidad Nacional de San Agustín de Arequipa