Influence of Lithium Interstitial Doping on the Optoelectronic Properties of NiO and WO$_3$

Abstract

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.