锂在掺氟氧化锡薄膜中的嵌入作用：从头计算和实验
Role of lithium intercalation in fluorine-doped tin oxide thin films: Ab-initio calculations and experiment
摘要：
使用相结合的实验技术和密度泛函理论（DFT）的计算，锂插入氟掺杂的SnO $_2$（FTO）的电子和电化学性能的影响进行评估。为此，我们研究了商业FTO电极嵌入在高氯酸锂（LiClO $_4$）溶液中的电致变色行为。通过紫外可见光谱、循环伏安法和计时电流法对电致变色性能进行了评价。这些测试表明FTO表现出电致变色性，具有可观的显色效率（$η=47.9$ cm $^2$ /C@637 nm）。DFT研究表明，锂在晶格中保持电离状态，使费米能级提高约0.7 eV，进入导带。X射线光电子能谱学（XPS）用于研究化学键和氧化态。的Sn 3d核心水平的XPS分析表明，在FTO中的锂插入诱导的Sn 3d状态的350 meV的移位，这表明锂被纳入到SnO $_2$晶格。
英文摘要：
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.
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