2025/08/21 by Abdul Ahad Mamun, Mamun, Abdul Ahad, Muhammad Anisuzzaman Talukder +1 · 1 citation
Energy · Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Iron oxide chemistry and applications #Magnetic Properties and Synthesis of Ferrites #Materials Science (cond-mat.mtrl-sci) #TiO2 Photocatalysis and Solar Cells
paper · pdf · doi:10.48550/arxiv.2508.15165
openalex publication_date 2025/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to explore optimized doping conditions for hematite (α-Fe2O3) by incorporating boron (B), yttrium (Y), and niobium (Nb) mono-dopants, as well as (B, Y) and (B, Nb) co-dopants. To identify the optimal dopant elements and concentrations, we evaluated electronic charge transport, thermal properties, and magnetic susceptibility over a temperature (T) range of 300 to 900 K and doping densities (N) from 1019 to 1021 cm-3. The B-doped, (B, Y)-doped, and (B, Nb)-doped α-Fe2O3 photoelectrodes showed significantly reduced band gap energy (Eg) relative to α-Fe2O3. In comparison, Y and Nb dopants only slightly reduced Eg relative to α-Fe2O3. While B doping introduced impurity states near the Fermi level that limited thermoelectric charge transport, α-Fe2O3 photoelectrodes doped by other elements exhibited notable improvements, including enhanced visible-light absorption, increased carrier concentration, improved electrical conductivity (σ), and efficient thermal management. Additionally, these doped photoelectrodes exhibited a remarkable increase in Pauli magnetic susceptibility (χ) by two orders of magnitude compared to pristine α-Fe2O3, indicating exciting potential for generating spin-selective polarized currents. Overall, our findings revealed that the co-doping conditions are the most effective for enhancing the performance of α-Fe2O3, providing a low-cost and high-efficiency solution for sustainable green hydrogen (H2) generation in photocatalytic water splitting.