Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting
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arXiv
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| Natura: | Preprint |
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2025
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| _version_ | 1866916910838317056 |
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| author | Mamun, Abdul Ahad Talukder, Muhammad Anisuzzaman |
| author_facet | Mamun, Abdul Ahad Talukder, Muhammad Anisuzzaman |
| contents | 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 ($α$-Fe$_2$O$_3$) 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 $10^{19}$ to $10^{21}$ cm$^{-3}$. The B-doped, (B, Y)-doped, and (B, Nb)-doped $α$-Fe$_2$O$_3$ photoelectrodes showed significantly reduced band gap energy ($E_g$) relative to $α$-Fe$_2$O$_3$. In comparison, Y and Nb dopants only slightly reduced $E_g$ relative to $α$-Fe$_2$O$_3$. While B doping introduced impurity states near the Fermi level that limited thermoelectric charge transport, $α$-Fe$_2$O$_3$ 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 $α$-Fe$_2$O$_3$, 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 $α$-Fe$_2$O$_3$, providing a low-cost and high-efficiency solution for sustainable green hydrogen (H$_2$) generation in photocatalytic water splitting. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15165 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting Mamun, Abdul Ahad Talukder, Muhammad Anisuzzaman Chemical Physics Materials Science 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 ($α$-Fe$_2$O$_3$) 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 $10^{19}$ to $10^{21}$ cm$^{-3}$. The B-doped, (B, Y)-doped, and (B, Nb)-doped $α$-Fe$_2$O$_3$ photoelectrodes showed significantly reduced band gap energy ($E_g$) relative to $α$-Fe$_2$O$_3$. In comparison, Y and Nb dopants only slightly reduced $E_g$ relative to $α$-Fe$_2$O$_3$. While B doping introduced impurity states near the Fermi level that limited thermoelectric charge transport, $α$-Fe$_2$O$_3$ 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 $α$-Fe$_2$O$_3$, 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 $α$-Fe$_2$O$_3$, providing a low-cost and high-efficiency solution for sustainable green hydrogen (H$_2$) generation in photocatalytic water splitting. |
| title | Re-Engineering Hematite: Synergistic Co-Doping Routes to Efficient Solar Water Splitting |
| topic | Chemical Physics Materials Science |
| url | https://arxiv.org/abs/2508.15165 |