相依赖的单层Y₂TeO₂ MOenes光合作用与光伏极限
Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes
AI总结：
研究单层Y₂TeO₂ MOenes的相依赖光合作用与光伏极限，揭示其直接间隙和强激子效应，为低维氧化物系统中的多体物理研究提供平台。
摘要：
我们利用第一性原理理论和有效的多体框架，研究了单层Y₂TeO₂ MOenes在1T和2H多形体中的相依赖电子和激子现象。声子光谱和弹性稳定性标准证明了两种相在动态和机械上都是稳定的。准粒子能带结构揭示了近红外到可见光范围内的直接间隙，间隙值从半局部到混合交换处理系统性增加。使用紧束缚Bethe-Salpeter方法计算的光学光谱显示，由于维度减少和弱介电屏蔽，出现了显著的激子共振。激子结合能达到1T相152 meV，2H相126 meV，反映了结构更密集的相中增强的量子限制。我们的结果识别出Y₂TeO₂单层作为一类稳定的直接间隙MOenes，具有强激子效应，为探索低维氧化物系统中的多体物理提供了平台，尤其适用于光伏应用。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
