Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes

Bill D. A. Huacarpuma; Jose A. dos S. Laranjeira; Nicolas F. Martins; Julio R. Sambrano; Kleuton A. L. Lima; Santosh K. Tiwari; Alexandre C. Dias; Luiz A. Ribeiro Jr

arXiv · 2602.22112

Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes

Bill D. A. Huacarpuma·Jose A. dos S. Laranjeira·Nicolas F. Martins·Julio R. Sambrano·Kleuton A. L. Lima·Santosh K. Tiwari·Alexandre C. Dias·Luiz A. Ribeiro Jr

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Abstract

We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body framework. Phonon spectra and elastic stability criteria establish both phases as dynamically and mechanically stable. Quasiparticle band structures reveal direct gaps in the near-infrared to visible range, with gap values increasing systematically from semilocal to hybrid exchange treatments. Optical spectra computed using a tight-binding Bethe-Salpeter approach demonstrate pronounced excitonic resonances arising from reduced dimensionality and weak dielectric screening. The exciton binding energies reach 152 meV in the 1T phase and 126 meV in the 2H phase, reflecting enhanced quantum confinement in the structurally denser phase. Our results identify Y2TeO2monolayers as a rare class of stable, direct-gap MOenes with strong excitonic effects, providing a platform for exploring many-body physics in low-dimensional oxychalcogenide systems especially for photovoltaic applications.

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Bill D. A. Huacarpuma, Jose A. dos S. Laranjeira, Nicolas F. Martins, Julio R. Sambrano, Kleuton A. L. Lima, Santosh K. Tiwari, Alexandre C. Dias, Luiz A. Ribeiro Jr. 2026-02-25. Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes. https://arxiv.org/abs/2602.22112

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