As2Se3 的第一性原理光学性质
Optical properties of single-crystal As2Se3 from first principles
浏览论文内容
中文总结 AI 辅助
本文利用第一性原理计算（DFT+G0W0+BSE）确定了As2Se3的间接带隙为2.31 eV，揭示了强各向异性和激子效应，解决了光学带隙争议，支持其红外光子学应用。
中文摘要 AI 辅助
晶态 As2Se3 是一种用于中红外光子学和光电应用的有前景的层状硫族化物，然而其基本的电子和光学性质仍存在争议。本文结合密度泛函理论、G0W0 准粒子修正以及 Bethe-Salpeter 方程（BSE）计算，对其能带结构和光学响应提供了稳健的描述。G0W0 结果揭示了 2.31 eV 的间接带隙，且在 Gamma 点存在近简并的直接跃迁，而 BSE 光谱表现出强烈的偏振依赖各向异性和显著的激子效应。在吸收边附近识别出多个束缚激子，阐明了电子-空穴相互作用的作用，并解决了先前关于光学带隙性质和孤对电子态贡献的争议。这项工作为 As2Se3 提供了统一且定量准确的全貌，强化了其在新一代红外和各向异性光子器件中的应用潜力。
英文摘要
Crystalline As2Se3 is a promising layered chalcogenide for mid-infrared photonics and optoelectronic applications, yet its fundamental electronic and optical properties remain debated. This paper combines density functional theory with G0W0 quasiparticle corrections and Bethe-Salpeter equation (BSE) calculations to deliver a robust description of its band structure and optical response. The G0W0 results reveal an indirect band gap of 2.31 eV with nearly degenerate direct transitions at Gamma, while the BSE spectra exhibit strong polarization-dependent anisotropy and pronounced excitonic effects. Several bound excitons are identified near the absorption onset, clarifying the role of electron-hole interactions and resolving previous controversies regarding the nature of the optical gap and the contribution of lone-pair states. This work provides a unified and quantitatively accurate picture of As2Se3, reinforcing its potential for next-generation infrared and anisotropic photonic devices.
发表机构
- University of Extremadura（埃斯特雷马杜拉大学）
- Institute for Advanced Scientific Computing of Extremadura（埃斯特雷马杜拉高级科学计算研究所）
机构由 AI 辅助整理，请以论文原文为准。
