锂间隙掺杂对NiO和WO $_3$光电性能的影响
Influence of Lithium Interstitial Doping on the Optoelectronic Properties of NiO and WO$_3$
摘要：
通过密度泛函理论（DFT）+ $U$方法的第一性原理计算，评估了Li间隙掺杂对NiO以及立方、六方和单斜WO $_3$光电性能的影响.的结构和电子性质及其与光学性质的关系，如介电响应和吸收系数的背景下的电致变色的影响，进行了讨论。Li间隙掺杂（即，电子掺杂）甚至对于低Li浓度（$x<0.083$）也使这些材料变成类金属。在类金属材料中，光学性质在很大程度上受带内跃迁的影响。与NiO相比，Li掺杂的NiO在可见光区域中显示出更大的吸收，而相对于WO $_3$，Li掺杂的WO $_3$在整个光谱中，特别是在红外区域中表现出吸收的增加。这些结果有助于理解在基于这些材料的电致变色器件中观察到的光学性质的变化。
英文摘要：
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The implications on the structural and electronic properties and their relationship with the optical properties, such as dielectric response and absorption coefficient in the context of electrochromism, are discussed. Li interstitial doping (i.e., electron doping) turns these materials metallic-like even for low Li concentration ($x<0.083$). In metallic-like materials, optical properties are largely influenced by intraband transitions. Compared to NiO, Li-doped NiO shows larger absorption in the visible region while, with respect to WO$_3$, Li-doped WO$_3$ exhibits an increment in absorption in the whole spectrum, particularly, in the infrared region. These results help to understand the changes in optical properties observed in electrochromic devices based on these materials.
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