Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Rauf, Abdur; Adil, Muhammad Abdullah; Mian, Shabeer Ahmad; Rahman, Gul; Ahmed, Ejaz; Din, Zia Mohy Ud; Wei, Qun

doi:10.1038/s41598-020-78824-y

Cited by 22 publications

(12 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ε 1 (ω) and ε 2 (ω) parts of the dielectric function of all alloys, however, follow the unity after specific high energy maximums. What is more, Figure 6 depicts the optical conductivity ( σ ( ω )) [30–32] characteristics of investigated alloys. The optical conductivity (photoconductivity) is closely connected with the dielectric function and is convenient to describe the electronic states by providing data about its optical excitations.…”

Section: Resultsmentioning

confidence: 99%

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Güler

Uğur

et al. 2022

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Recent spintronics, thermoelectrics, and quantum computing technologies often desire different types of Heusler alloys because of their extensive uses and versatile properties. Although diverse experiments and theoretical efforts have been dedicated to several Heusler alloys for understanding their key properties, no detailed work has yet been performed on the unclear features of Sc 2 NiZ (Z = Si, Ge, and Sn) Heusler alloys. So, we aimed to clarify their electronic, optical, elastic, mechanical, anisotropic, and temperature-dependent thermoelectric characteristics via density functional theory (DFT). All investigated alloys exhibit inherent metallic character confirmed by the electronic band analysis and the calculated Poisson's ratios.According to the obtained optical data, Sc 2 NiZ (Z = Si, Ge, and Sn) alloys can be used as efficient ultraviolet (UV) absorbers and proper infrared (IR) refractors. Sc 2 NiSi, Sc 2 NiGe, and Sc 2 NiSn alloys also demonstrate mechanical stability, ductility, machinability, and elastic anisotropy validated through the calculated elastic constants and their interrelated mechanical data. Notably, Sc 2 NiSn alloy exhibits the highest Seebeck coefficient with 120 μV/K at 300 K, and can be considered as a potential room-temperature thermoelectric material.

show abstract

Section: Resultsmentioning

confidence: 99%

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Güler

Uğur

et al. 2022

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Doping has proved to be an efficient strategy that can affect the morphology and the catalytic performance. [ 128 ] Several examples have already been reported in previous paragraphs, so the aim of this article is to describe more deeply the contribution of doping and of different ion dopants.…”

Section: Morphologymentioning

confidence: 99%

Nanoscale ZnO/α‐Fe₂O₃ Heterostructures: Toward Efficient and Low‐Cost Photoanodes for Water Splitting

et al. 2021

View full text Add to dashboard Cite

Composite metal oxide semiconductors are promising candidates for photoelectrochemical water splitting (PEC WS) toward environmentally friendly hydrogen production. Among them, ZnO and α‐Fe2O3 hold great potential thanks to a series of benefits, including fast charge transport in single‐crystalline structures, large surface area and tunable shapes (ZnO), and energy bandgap falling in the visible spectral range (α‐Fe2O3). However, both materials present significant drawbacks, which hinder their successful application in high‐efficiency PEC WS: the wide bandgap of ZnO limits its absorption in the UV range, while the low charge carrier mobility results in heavy recombination losses in α‐Fe2O3 during charge collection. The synthesis of ZnO/hematite composites has recently proven to be an effective approach to improve the overall WS performances. In this review, the recent developments on the application of different morphologies (0D, 1D, 2D, and 3D structures) for PEC WS are illustrated, analyzing the role of the shape and morphology in boosting the functional properties, both in single systems and in composite nanostructures. Complex networks show higher photocatalytic efficiency than the single building blocks and, consequently, composite materials exhibit higher performances. Possible paths for the development of an effective lab‐to‐fab transition based on application of ZnO/α‐Fe2O3 composite structures are also suggested.

show abstract

“…Co-doping is one of the successful approaches in metal oxide photocatalysis and photoelectrocatalysis to further improve and understand the material properties. − Among several metal oxide catalysts, Hematite stands out as a promising candidate to be used in photoelectrochemical cells thanks to its band gap allowing to absorb most of the visible light, its stability, non-toxicity, and earth-abundant atoms. , Despite these positive aspects, hematite suffers from poor conductivity and low charge carrier diffusion length (2–4 nm for holes). , Short lifetimes of photo-generated carriers (10 –12 s) and the inadequate band position add to the problem. Many transition metals have been introduced into hematite crystal lattice as extrinsic dopants for electron (Sn, Si, Nb, Sb, Zr, Ta, Rh, Ge, Ru, and Pt) and hole (Mg, Cu, Mn, Ru, and Ni) donors. ,,− Hematite can also be doped intrinsically via oxygen vacancies. − Moreover, co-doping may be observed in cases where FTO is used as a substrate. The use of FTO leads to the diffusion of Sn 4+ due to annealing at high temperatures. ,− …”

Section: Introductionmentioning

confidence: 99%

Enhanced Oxygen Evolution Reaction Activity in Hematite Photoanodes: Effect of Sb-Li Co-Doping

et al. 2023

View full text Add to dashboard Cite

Co-doping represents a valid approach to maximize the performance of photocatalytic and photoelectrocatalytic semiconductors. Albeit theoretical predictions in hematite suggesting a bulk n-type doping and a surface p-type doping would deliver best results, hematite co-doping with coupled cations possessing low and high oxidation states has shown promising results. Herein, we report, for the first time, Sb and Li co-doping of hematite photoanodes. Particularly, this is also a seminal work for the introduction of the highly reactive Sb 5+ directly into the hematite thin films. Upon co-doping, we have a synergistic effect on the current densities with a 67-fold improvement over the standard. Via a combined investigation with profuse photoelectrochemical measurements, X-ray diffraction, X-ray photoelectron spectroscopy, and Raman analyses, we confirm the two doping roles of Sb 5+ and Li + as the substitutional and interstitial dopant, respectively. The improvements are attributed to a higher charge carrier concentration along with a lower charge transfer resistance at the surface.

show abstract

Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Cited by 22 publications

References 53 publications

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Nanoscale ZnO/α‐Fe₂O₃ Heterostructures: Toward Efficient and Low‐Cost Photoanodes for Water Splitting

Enhanced Oxygen Evolution Reaction Activity in Hematite Photoanodes: Effect of Sb-Li Co-Doping

Contact Info

Product

Resources

About

Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Cited by 22 publications

References 53 publications

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Nanoscale ZnO/α‐Fe2O3 Heterostructures: Toward Efficient and Low‐Cost Photoanodes for Water Splitting

Enhanced Oxygen Evolution Reaction Activity in Hematite Photoanodes: Effect of Sb-Li Co-Doping

Contact Info

Product

Resources

About

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Nanoscale ZnO/α‐Fe₂O₃ Heterostructures: Toward Efficient and Low‐Cost Photoanodes for Water Splitting