论文标题
锂插入在氟二氧化锡氧化物薄膜中的作用：Ab-Initio计算和实验
Role of lithium intercalation in fluorine-doped tin oxide thin films: Ab-initio calculations and experiment
论文作者
论文摘要
使用实验技术和密度功能理论（DFT）计算的组合，评估了锂插入对氟尿林掺杂的SNO $ _2 $（FTO）的电子和电化学特性的影响。为此，我们研究了嵌入在锂过滤液（LICLO $ _4 $）中的商业FTO电极的电致变色行为。通过UV-VIS光谱，环状伏安法和计时度测量法评估电致色素特性。这些测试表明，FTO表现出具有可观的着色效率的电色素（$η= 47.9 $ cm $^2 $/c @ 637 nm）。 DFT的研究表明，锂在晶格中保持电离，使费米水平高约0.7 eV，深入传导带。 X射线光电子光谱（XPS）用于研究化学键合和氧化态。 SN 3D核心水平的XPS分析表明，FTO中的锂插入在SN 3D状态下诱导350 MeV的移位，这表明将锂纳入SNO $ _2 $ lattice。
Using a combination of experimental techniques and density functional theory (DFT) calculations, the influence of lithium insertion on the electronic and electrochemical properties of fluourine-doped SnO$_2$ (FTO) is assessed. For this purpose, we investigate the electrochromic behavior of commercial FTO electrode embedded in a solution of lithium perclorate (LiClO$_4$). The electrochromic properties are evaluated by UV-VIS spectroscopy, cyclic voltammetry, and chronoamperometry. These tests show that FTO exhibits electrochromism with a respectable coloration efficiency ($η=47.9$ cm$^2$/C @ 637 nm). DFT study indicates that lithium remains ionized in the lattice, raising the Fermi level about 0.7 eV deep into the conduction band. X-ray photoelectron spectroscopy (XPS) is used to study chemical bonding and oxidation states. XPS analysis of the Sn 3d core levels reveals that lithium insertion in FTO induces a shift of 350 meV in the Sn 3d states suggesting that lithium is incorporated into the SnO$_2$ lattice.
