In the quest for sustainable energy solutions, the construction industry is constantly seeking innovative materials that can enhance efficiency and reduce costs. A recent study published in the journal *Molecules* (translated from Chinese as “分子”) offers a promising breakthrough in the development of transparent conductive oxides (TCOs), which are crucial for applications such as solar cells, touchscreens, and energy-efficient windows. The research, led by Yunting Liang from the School of Energy Engineering at Huanghuai University in China, explores the modification of nitrogen in perovskite oxides to create high-performance p-type TCOs.
The study addresses a longstanding challenge in the field: the strong electronegativity of oxygen ions, which leads to localized valence band maximum (VBM) and low hole mobility, making it difficult to achieve high conductivity in p-type TCOs. Liang and her team propose a novel strategy involving the introduction of nitrogen, which has a weaker electronegativity, to delocalize the VBM and improve hole mobility. “By balancing the N-O ratio, we can achieve both high light transmission and favorable dispersion at the VBM,” Liang explains.
Using first-principles calculations within the framework of density functional theory (DFT) and crystal structure prediction software USPEX, the researchers investigated the optimal N-O ratio in CaTiO3−xNx (0 ≤ x ≤ 1). They evaluated the p-type TCO performance based on hole effective mass, hole mobility, and conductivity. The results demonstrate that the modulation of p-type TCO through N-O multiple anions is effective, as evidenced by the defect formation energy and ionization energy.
The implications of this research are significant for the energy sector. High-performance p-type TCOs are essential for the development of efficient solar cells and other energy-harvesting technologies. “This approach not only boosts the diversity of p-type perovskite-based TCOs but also opens new perspectives for engineering and innovative material design,” Liang notes. The construction of a CaTiO3-xNx/Si heterojunction and band alignment further highlights the practical applications of this research.
As the demand for sustainable and energy-efficient materials continues to grow, this study provides a valuable contribution to the field. By offering a new strategy for modulating p-type TCOs, Liang’s research could pave the way for future developments in transparent conductive materials, ultimately enhancing the efficiency and affordability of renewable energy technologies. The findings published in *Molecules* offer a glimpse into the future of material science and its potential to transform the energy landscape.