Design
of the Alkali-Metal-Doped WO<sub>3</sub> as
a Near-Infrared Shielding Material for Smart Window
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Abstract
Development
of new WO<sub>3</sub>-based material is significantly
important for smart-window applications. In this work, the electronic
properties of alkali metals monodoped (A<sub>0.083</sub>WO<sub>3</sub>, A = Li, Na, K, Rb, and Cs) and codoped (Li<sub>0.083</sub>A<sub>0.083</sub>WO<sub>3</sub>, A = Li, Na, K, Rb, and Cs) hexagonal WO<sub>3</sub> (hex-WO<sub>3</sub>) were investigated by employing the hybrid
functional method. It is found that codoping is more stable than monodoping
except in the case of (Li, Li). In the monodoped and codoped systems,
the Fermi level moves into the conduction band and shows metal-like
characteristic, which is responsible for the optical absorption in
the visible light and NIR absorption range. In addition, the codoped
systems exhibit strong NIR absorption which is not found in the pure
hex-WO<sub>3</sub>. Our results show that (Li, Cs) codoped hex-WO<sub>3</sub> is the most stable among these systems, showing excellent
NIR-shielding property, which is promising for energy-saving smart-window
applications
