Impact of La, Ni-doping on structural and electronic properties of SrTiO3 for photocatalytic water splitting

Aboub, Z.; Seddik, T.; Daoudi, B.; Boukraa, A.; Behera, Debidatta; Batouche, M.; Mukherjee, Sanat Kumar

doi:10.1016/j.inoche.2023.110871

Cited by 14 publications

(8 citation statements)

References 41 publications

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“…Different transitions that take place at varying energies are caused by the transition between the VB and the CB correspond to various peaks of the ε 2 ( ω ). For SrCaGe, the highest peak is 24.33 (at 2.14 eV), whereas for SrCaSn, the highest peak is 20.11 (at 1.74 eV) [80]. Absorption characteristics and the optical band gap are conveyed by the imaginary component of the dielectric function.…”

Section: Results and Analysismentioning

confidence: 99%

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Bahara,

Al‐Qaisi,

Akila

et al. 2024

Int J of Quantum Chemistry

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Making products that are affordable, environmentally friendly, and energy‐efficient is the main objective of modern production. The objective of this research is to discover compounds that meet these parameters. The full‐potential, linearized augmented plane wave program (FP LAPW) offered by Wien2K was used to examine the structural, optical, electrical, and transport aspects of SrCaGe and SrCaSn Half‐Heusler (HHs) compounds. Generalized gradient approximation (GGA) was considered for the structural optimization and computation of elastic properties signifies inherent ductility and mechanical stability of the examined SrCaGe and SrCaSn compounds. Additionally, both materials were found to possess a direct bandgap and exhibit semiconducting behavior. The bandgap magnitudes obtained utilizing the modified Becke‐Johnson (mBJ) approximation are 0.78 and 0.52 eV for SrCaGe and SrCaSn, respectively. According to their optical characteristics, SrCaGe and SrCaSn show potential for application in optoelectronic components. Furthermore, the transport properties are evaluated by BoltzTrap program, revealing that both SrCaGe and SrCaSn exhibit figures of merit (ZT) values nearly equal to one at room temperature. This suggests their potential use in creating thermoelectric devices with highly efficient performance. The simulation study demonstrates the promising attributes of SrCaGe and SrCaSn HHs materials, positioning them as viable candidates for various applications, aligned with the goals of sustainable and efficient manufacturing.

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Section: Results and Analysismentioning

confidence: 99%

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Bahara,

Al‐Qaisi,

Akila

et al. 2024

Int J of Quantum Chemistry

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“…The calculated cell parameters for (Ni, W)−SrTiO 3 have been found to be a = It has been reported that La codoped with Ni in SrTiO 3 exhibits as a robust photocatalyst for various applications. 53,54 Experimental and theoretical investigations predict that La acts as an n-type donor that stabilizes the transition-metal ions by transferring electrons to the vacant d orbitals, balancing the electrical neutrality. 21,23 Moreover, experimental characterization demonstrates that La doping formed particles of high crystallinity and smaller size, favoring photoreaction over that of recombination.…”

Section: (Ni Momentioning

confidence: 99%

Enhancement of Visible Light-Driven Water Splitting and CO₂ Conversion Activities of SrTiO₃ by Tuning the Dopant Charge State

Mantry,

Bharti,

Modak

2024

J. Phys. Chem. C

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Electronic and structural property modulation of SrTiO3 to make it an efficient photocatalyst for overall water splitting and CO2 conversion under visible light irradiation has been an effective strategy to meet the global energy demands. In this context, transition-metal doping has been one of the extensively implemented methods. However, the recent experimental investigations revealed that codoping is a more promising technique than monodoping. An intensive literature study on this issue motivates us to delve into the criteria for codopant selection by theoretical calculations, which eventually paves the way for catalyst design. The present study revealed that doping with only Ni into SrTiO3 is not sufficient enough to achieve photoactivities toward H2 generation and CO2 reduction at the desired level. It has also been explored that the Ni4+ state, which exists in Ni–SrTiO3 in the absence of any defect, is not preferred for achieving significant photoconversion efficiency. Interestingly, the Ni2+ state is found to be the preferred charge state. With the aim to stabilize Ni in the 2+ state, in the present work, we choose transition metals (Cr, W, and Mo), rare earth (La), and nonmetal (F) as codopants. The defect formation energy is evaluated to know the viability of doping. The band edge alignment with respect to water and CO2 redox levels has been analyzed in order to evaluate their water splitting and CO2 reduction performance.

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“…The band structure is divided into distinct areas. Within the valence band, two distinct regions become apparent: one in proximity to the Fermi level and another within the conduction band [59][60][61][62]. A comprehensive analysis of the five compounds using both approximations reveals a pronounced peak attributed to the hybridization of V-4s and Fe-3s states in the valence band, particularly at lower energy levels [34,[63][64][65].…”

Section: Electronic Propertiesmentioning

confidence: 99%

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Muchiri,

Agouri,

Mohamed

et al. 2024

Int J of Quantum Chemistry

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This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE‐GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke‐Johnson potential (TB‐mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.

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Impact of La, Ni-doping on structural and electronic properties of SrTiO3 for photocatalytic water splitting

Cited by 14 publications

References 41 publications

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Enhancement of Visible Light-Driven Water Splitting and CO₂ Conversion Activities of SrTiO₃ by Tuning the Dopant Charge State

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

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Impact of La, Ni-doping on structural and electronic properties of SrTiO3 for photocatalytic water splitting

Cited by 14 publications

References 41 publications

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

Enhancement of Visible Light-Driven Water Splitting and CO2 Conversion Activities of SrTiO3 by Tuning the Dopant Charge State

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

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Enhancement of Visible Light-Driven Water Splitting and CO₂ Conversion Activities of SrTiO₃ by Tuning the Dopant Charge State