Niobium Doping in BiVO<sub>4</sub>: Interplay Between Effective Mass, Stability, and Pressure

Sarker, Hori Pada; Rao, Pratap M.; Huda, M. N.

doi:10.1002/cphc.201800792

Cited by 16 publications

(12 citation statements)

References 56 publications

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“…Experimentally, the band gap of m-BiVO 4 is around 2.34 eV, and we found that GGA underestimated the band gap by about 0.3 eV. A similar band gap underestimation using GGA was calculated by Saker et al By increasing the U value, we obtained the experimental band gap of m-BiVO 4 at U = 4 eV. HSE06 significantly overestimated the band gap, predicting the band gap value of 3.1 eV, which is similar to the results of Kweon et al, who reported a band gap near 3.5 eV (although with t-BiVO 4 ).…”

Section: Resultssupporting

confidence: 90%

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Efficient Method for Modeling Polarons Using Electronic Structure Methods

Pham

Deskins

2020

J. Chem. Theory Comput.

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Polarons are localized electronic states that occur in many semiconductors. Modeling polarons at the quantum or atomic scale is often performed using electronic structure methods such as density functional theory (DFT). A problem using DFT to model polarons is that selfinteraction errors (SIEs) often result in delocalized electronic states rather than localized states. Methods such as DFT + U or hybrid functionals can be used to overcome SIE, but these methods may still not form stable polarons. The initial geometries and wavefunctions strongly influence and determine how and if polarons may arise during electronic structure calculations. In this paper, we have assessed different strategies to efficiently obtain low-energy localized polarons in several semiconductors (TiO 2 , m-HfO 2 , and m-BiVO 4 ). These strategies involve distorting the initial geometry to create polaron-like geometries or generating initial wavefunctions that mimic polaronic states. We show that perturbing the crystal's structure to induce polaron formation (which we call the bond distortion method) is a very efficient approach to form stable polarons, requiring less computational time than other methods. In contrast, other methods that we assessed may not lead to stable polaron states or may require much greater time (up to four times more computational time). Having a reliable, efficient method to ensure polaron formation is crucial to modeling polarons. The results described herein will save wasted computational efforts and also enable efforts such as high-throughput simulation of polarons.

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Section: Resultssupporting

confidence: 90%

“…The equilibrium volume of m-BiVO 4 was obtained by fitting the DFT energies and volume data with the Murnaghan 11 equation of state. The optimized lattice parameters were a = 7.33 A, b = 11.79Å, c = 5.19Å, and β = 135.02 • , in good agreement with other theoreticalresults 17,18.…”

supporting

confidence: 84%

Efficient Method for Modeling Polarons Using Electronic Structure Methods

Pham

Deskins

2020

J. Chem. Theory Comput.

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“…The thermal stability of the system with different F-doped concentrations was evaluated using the formation energy (E f ) and it was determined as follows 47,48…”

Section: Computational Detailsmentioning

confidence: 99%

n-Type doping of BiVO₄ with different F-doped concentrations for improving the electronic character of BiVO₄ as a photoanode nanomaterial for solar water splitting: a first-principles study

Zhao,

Li,

Tang

et al. 2023

Phys. Chem. Chem. Phys.

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“…Recently, a great deal of effort has been devoted to overcoming short hole diffusion length and rapid charge recombination of BVO photoanodes, through heteroatom doping, − oxygen vacancies or structural tuning, heterostructure construction, and loading of oxygen evolution cocatalysts (OECs) . Loading OEC on a BVO surface is regarded as a feasible approach to optimize PEC activity. ,− However, severe electron–hole recombination at the BVO/OEC interface still limits the PEC water oxidation.…”

Section: Introductionmentioning

confidence: 99%

Rapid Hole Extraction Based on Cascade Band Alignment Boosts Photoelectrochemical Water Oxidation Efficiency

et al. 2022

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Photon energy loss to interfacial charge recombination is one of the key challenges to achieving high efficiencies for solar water splitting in photoelectrochemical cells (PECs). Herein, BiVO4-based photoanodes are constructed, where BiVO4, cadmium sulfide nanosheets (CdS NSs), hole transport molecules (HTs), and oxygen evolution cocatalysts (OECs) assemble sequentially in a cascade band alignment for efficient photogenerated hole extraction and accumulation to OECs. In the photoanode assemblies, CdS NSs act as energetic barriers to suppress surface recombination. Thiolate-functionalized aryl amine HTs that anchor to CdS NSs are interfacial-charge-transfer mediators that efficiently extract the photogenerated holes. The oxidized HT (HT+) hops isoenergetically among adjacent HTs and finally accumulates oxidative equivalents to OEC. Transient absorption spectroscopy along with intensity-modulated photocurrent spectroscopy proves that HTs and CdS NSs accelerate hole-transfer kinetics and suppress recombination of surface-accumulated holes and electrons. Among the three HTs, triphenylamine shows the best performance. The best-performing photoanode assembly exhibits increased photocurrent density from 0.87 to 5.2 mA/cm2. The molecular approach to hole extraction from BiVO4 photoanodes provides a promising avenue for efficient photogenerated charge separation and collection to optimize the performance of PEC for water splitting.

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Niobium Doping in BiVO₄: Interplay Between Effective Mass, Stability, and Pressure

Cited by 16 publications

References 56 publications

Efficient Method for Modeling Polarons Using Electronic Structure Methods

Efficient Method for Modeling Polarons Using Electronic Structure Methods

n-Type doping of BiVO₄ with different F-doped concentrations for improving the electronic character of BiVO₄ as a photoanode nanomaterial for solar water splitting: a first-principles study

Rapid Hole Extraction Based on Cascade Band Alignment Boosts Photoelectrochemical Water Oxidation Efficiency

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Niobium Doping in BiVO4: Interplay Between Effective Mass, Stability, and Pressure

Cited by 16 publications

References 56 publications

Efficient Method for Modeling Polarons Using Electronic Structure Methods

Efficient Method for Modeling Polarons Using Electronic Structure Methods

n-Type doping of BiVO4 with different F-doped concentrations for improving the electronic character of BiVO4 as a photoanode nanomaterial for solar water splitting: a first-principles study

Rapid Hole Extraction Based on Cascade Band Alignment Boosts Photoelectrochemical Water Oxidation Efficiency

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Product

Resources

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Niobium Doping in BiVO₄: Interplay Between Effective Mass, Stability, and Pressure

n-Type doping of BiVO₄ with different F-doped concentrations for improving the electronic character of BiVO₄ as a photoanode nanomaterial for solar water splitting: a first-principles study