Design of the Alkali-Metal-Doped WO₃ as a Near-Infrared Shielding Material for Smart Window

Development of new WO₃-based material is significantly important for smart-window applications. In this work, the electronic properties of alkali metals monodoped (A_0.083WO₃, A = Li, Na, K, Rb, and Cs) and codoped (Li_0.083A_0.083WO₃, A = Li, Na, K, Rb, and Cs) hexagonal WO₃ (hex-WO₃) 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-WO₃. Our results show that (Li, Cs) codoped hex-WO₃ is the most stable among these systems, showing excellent NIR-shielding property, which is promising for energy-saving smart-window applications

Computer Screening of Dopants for the Development of New SnO₂‑Based Transparent Conducting Oxides

Transparent conducting oxides (TCOs) are unique materials with high electrical conductivity and optical transparency and have been extensively used in optoelectronic devices. However, the prototype n-type TCO, Sn-doped In₂O₃ (ITO), is limited by the rarity and high cost of indium. In contrast, SnO₂ is a promising alternative candidate, which is a low-cost and nontoxic material and also exhibits electrical and optical properties, compared to those of ITO. Here, we present a first-principles-based computer screening system to search for suitable dopants for monodoping or codoping SnO₂ to develop new SnO₂-based TCO materials. The screening is based on an efficient and reliable way of calculating the effective mass, the band gap, the formation energy, and the binding energy. The outcomes of the screening include all already known successful SnO₂-based TCO materials (Sb-doped SnO₂, ATO; F-doped SnO₂, FTO) and also some new ones (P-doped SnO₂, PTO; F and P codoped SnO₂, FPTO), which would be hopeful materials of interest for further experimental validation

Transient swelling rate of soil under different plant treatments.

Transient swelling rate of soil under different plant treatments.</p

Microscopic morphology of soil under different treatments at 200 μm scale.

(a is for Control treatment; b is for Cynodon dactylon; c is for Medicago; d is for Lolium perenne).</p

Distribution of root length at different diameter classes for three herbaceous.

Distribution of root length at different diameter classes for three herbaceous.</p

Root characteristics of different types of herbaceous plants.

Root characteristics of different types of herbaceous plants.</p

Axial line shrinkage of soil under different plant treatments.

Axial line shrinkage of soil under different plant treatments.</p

Correlation analysis between root diameter class and soil linear shrinkage and swelling rate under Cynodon dactylon treatment.

P: swelling rate of soil; X1, X2, X3: the line shrinkage of the minimum, maximum and inflection points of suction; G1, G2, G3, G4, G5, G6: respectively denote the root lengths of 0</p

The number of root tips, root forks and root crosses of different plants.

The number of root tips, root forks and root crosses of different plants.</p

Research area location map.

(Yaoshi Town, Shangluo City, Shaanxi Province, China).</p