Abstract The influence of the rare-earth oxide (Yb2O3) on arsenic selenide (As–Se) host is currently investigated and documented in this study. Nanocomposite films were grown using the electrodeposition (ED) technique with the addition of 1 – 4 mol% Yb2O3. The film’s optical structural, optical, morphological, and electronic features were studied. The host matrix presents the monoclinic structure whereas the composite films present two phases –cubic and orthorhombic crystal structure. Crystallites within nano sizes (36.2 nm) were recorded for the pristine film while the composite films showed sizes ranging from 37.2 to 48.1 nm. Moreover, the Raman spectra revealed low energy Raman phonons characteristic of Se8 rings, As4Se4 cages, As–Se hetero-polar bonds whose cleavage was due to the diffusion of the Yb ions into the host matrix as shown by the Raman shift. More so, the refractive index peaked at n = 2.66 in the λ interval of 350–600 nm, while the SEM images showed nano-balls and nanoclusters which are fairly homogeneous. PL studies exhibited multimode emission bands spanning the UV–Vis–NIR regions. First-principles calculations were employed to investigate the structural properties and electronic structure of the pristine (As–Se) film, as well as Yb contribution. It was found that Yb addition leads to reduce the bandgap energy and consequently the lone pair p-states of Se contribute nearby to Fermi energy level. Hence, the experimental and theoretical results of films afford potential applications in phase-change memory (PCM) and downconverting solar cell window layer.

中文翻译：

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电沉积 Yb2O3/As2Se3 纳米复合薄膜固态性能的实验和理论研究

摘要 本研究目前正在研究和记录稀土氧化物 (Yb2O3) 对硒化砷 (As-Se) 宿主的影响。使用电沉积 (ED) 技术添加 1 – 4 mol% Yb2O3 生长纳米复合薄膜。研究了薄膜的光学结构、光学、形态和电子特性。主体基质呈现单斜结构，而复合薄膜呈现两相——立方和正交晶体结构。原始薄膜的微晶在纳米尺寸 (36.2 nm) 内被记录，而复合薄膜的尺寸范围为 37.2 至 48.1 nm。此外，拉曼光谱揭示了 Se8 环、As4Se4 笼、As-Se 异极键的裂解是由于 Yb 离子扩散到基质中，如拉曼位移所示。更重要的是，在 350-600 nm 的 λ 区间内，折射率在 n = 2.66 处达到峰值，而 SEM 图像显示出相当均匀的纳米球和纳米团簇。PL 研究展示了跨越 UV-Vis-NIR 区域的多模发射带。采用第一性原理计算来研究原始 (As-Se) 薄膜的结构特性和电子结构，以及 Yb 的贡献。发现 Yb 添加导致带隙能量降低，因此 Se 的孤对 p 态对费米能级附近有贡献。因此，薄膜的实验和理论结果在相变存储器 (PCM) 和下转换太阳能电池窗口层中提供了潜在的应用。