Effects of transition metal doping on electronic structure of metastable β-Fe₂O₃ photocatalyst for solar-to-hydrogen conversion

Abstract

Metastable β-Fe2O3 is a promising photocatalyst with a band gap of approximately 1.9 eV, while its intrinsic material properties are rarely studied by theoretical calculations. Here, using density functional theory,...

Narrowing the band gap and suppressing electron–hole recombination in β-Fe2O3 by chlorine doping

“…Still, the Zr and Ti dopants do not significantly affect the band gap and light-absorption ability of β-Fe 2 O 3 . 21,22 In comparison, the effects of anion doping on the band structure of β-Fe 2 O 3 have not been explored to our best knowledge.…”

Onset Potential Shift of Water Oxidation in the Metastable Phase Transformation Process of β-Fe2O3

“…α-Fe 2 O 3 is the most thermodynamically stable phase among the four phases of Fe 2 O 3 (α, β, γ, and ε) and has been studied as a traditional photoanode material in the past few decades. − Researchers have spent a great deal of effort on the factors that limit its photoelectrochemical performance and have proposed methods to solve these problems. − The saturation photocurrent density of the α-Fe 2 O 3 photoanode can reach 4 mA cm –2 , and the onset potential can be reduced to 0.6 V RHE . − This performance is still far from its practical application in photoelectrochemical cells. As the research on α-Fe 2 O 3 photoanodes encountered a bottleneck, the enthusiasm of researchers for α-Fe 2 O 3 photoanodes subsided and their attention turned to metastable Fe 2 O 3 . − …”