Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO<sub>3</sub>: DFT based study

Attou, Loubaba; Al-Shami, Ahmed; Jaber, B.; Mounkachi, O.; Ez‐Zahraouy, H.

doi:10.1088/1402-4896/ac95d8

Cited by 9 publications

(4 citation statements)

References 54 publications

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“…Hereby, the DRS data obviously shows that the synergistic effect of both B and GO loading in CaTiO 3 bricks increases the absorption of the visible range by the catalysts and accordingly the photocatalytic activity was also improved. Attou et al [49] investigated the band gaps of undoped and B-doped CaTiO 3 semiconductor perovskites with Density Functional Theory (DFT) and Boltzman transport theory (BoltzTraP) using the full potential linearized augmented plane wave (FP-LAPW) method with the GGA-PBE approach. They stated that by incorporating B into CaTiO 3 , the band gap efficiently decreased and as a result, the ability to absorb visible light increased.…”

Section: Structural and Morphological Analysismentioning

confidence: 99%

“…was also improved. Attou et al [49] investigated the band gaps of undoped and B-doped CaTiO3 semiconductor perovskites with Density Functional Theory (DFT) and Boltzman transport theory (BoltzTraP) using the full potential linearized augmented plane wave (FP-LAPW) method with the GGA-PBE approach. They stated that by incorporating B into CaTiO3, the band gap efficiently decreased and as a result, the ability to absorb visible light increased.…”

Section: Structural and Morphological Analysismentioning

confidence: 99%

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Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Altin

2023

Processes

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To prepare boron doped perovskite CaTiO3 nanocubes coupled with graphene oxide (B-CaTiO3/GO), B-CaTiO3 photocatalyst was initially synthesized by the solvothermal method and subsequently attached on GO by a simple hydrothermal process. The phase structure and optical features of the prepared materials were efficiently characterized by several techniques. The XRD patterns indicated that boron doping could not give rise to lattice disruption of CaTiO3. The results of XPS, HRTEM and Raman measurements revealed that the presence of B-CaTiO3 is anchored on the surface of GO effectively. The morphology of the B-CaTiO3/5GO was nanocube particles. The photocatalytic capacity of B-CaTiO3/GO nanocomposites was determined by investigating the degradation of a model dye, methylene blue (MB). Their degradation performance could be enhanced by altering the ratio between B-CaTiO3 and GO. The most effective GO incorporation is 5 wt%, and at this loading percentage, B-CaTiO3/GO nanocomposite showed improved photocatalytic activity compared with CaTiO3 and B-CaTiO3 photocatalyst, which could be attributed to the synergistic efficacy of the adsorbed MB molecule on the GO followed by their degradation after 180 min of visible light. Additionally, the active species trapping tests confirm the dominant role performed by ·OH and O2·− during the degradation of MB. The presence of HCO3− and Cl− indicated moderate prohibitive effect on the degradation of MB, while NO3− and SO42− negatively affected the catalytic activity in a non-significant way. In brief, the results of this study show that boron doped perovskite-type semiconductor catalysts by combining with graphene has significant efficiency in the removal of MB from aqueous solution, which can be employed as effective photocatalyst materials for the treatment of other organic pollutants.

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Section: Structural and Morphological Analysismentioning

confidence: 99%

Section: Structural and Morphological Analysismentioning

confidence: 99%

Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Altin

2023

Processes

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“…First-principles calculations have also provided theoretical support for the proposition that substitutional N doping at O sites introduces impurity states within the band gap [23]. In addition, Attou et al [24] conducted density functional theory (DFT) calculations to investigate the doping effect by replacing oxygen sites in CaTiO 3 with boron(B) revealing that the appearance of the p energy level of dopants leads to a narrowed band gap and enhanced response to visible light.…”

Section: Introductionmentioning

confidence: 99%

Engineering the Electronic Structure towards Visible Lights Photocatalysis of CaTiO3 Perovskites by Cation (La/Ce)-Anion (N/S) Co-Doping: A First-Principles Study

Zhang,

Wang,

Jia

et al. 2023

Molecules

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Cation-anion co-doping has proven to be an effective method of improving the photocatalytic performances of CaTiO3 perovskites. In this regard, (La/Ce-N/S) co-doped CaTiO3 models were investigated for the first time using first-principles calculations based on a supercell of 2 × 2 × 2 with La/Ce concentrations of 0.125, 0.25, and 0.375. The energy band structure, density of states, charge differential density, electron-hole effective masses, optical properties, and the water redox potential were calculated for various models. According to our results, (La-S)-doped CaTiO3 with a doping ratio of 0.25 (LCOS1-0.25) has superior photocatalytic hydrolysis properties due to the synergistic performances of its narrow band gap, fast carrier mobility, and superb ability to absorb visible light. Apart from the reduction of the band gap, the introduction of intermediate energy levels by La and Ce within the band gap also facilitates the transition of excited electrons from valence to the conduction band. Our calculations and findings provide theoretical insights and solid predictions for discovering CaTiO3 perovskites with excellent photocatalysis performances.

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“…As an emerging high-temperature oxide TE material, there is a limited body of experimental research available on the TE properties of CaTiO 3 . The reported TE properties of pristine CaTiO 3 are mainly obtained through theoretical calculations. − Attou et al predicted that the zT value of B-doped CaTiO 3 (B@Ca) can reach 0.56 at 800 K . Bak et al observed a n-p type transformation in the Seebeck coefficient of CaTiO 3 at high temperatures (1173–1323 K) under different oxygen partial pressures. , It indicates that the presence of oxygen vacancies can lead to an n -type conduction behavior.…”

Section: Introductionmentioning

confidence: 99%

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃

Jiang

Zhang

et al. 2023

ACS Appl. Energy Mater.

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Manipulating microstructures is of considerable importance for controlling the transport of heat and charge. Herein, the microstructure of CaTiO 3 was controlled by adding Nb. Nb serves a dual purpose in the matrix by acting as a dopant, providing extra electrons, and as a phonon scatterer in the lattice. Additionally, it precipitates as a second phase in the Nb-doped CaTiO 3 matrix. Through this approach, we achieved significant enhancements in the power factor, which increased from 2.81 μW cm −1 K −2 in pristine CaTiO 3 to 7.67 μW cm −1 K −2 in CaTi 0.85 Nb 0.15 O 3 at 1031 K. Additionally, we observed a reduction in the lattice thermal conductivity from 2.61 W m −1 K −1 in pristine CaTiO 3 to 2.46 W m −1 K −1 in CaTi 0.85 Nb 0.15 O 3 at the same temperature. As a result, a noteworthy 180% improvement in the overall zT was achieved. Remarkably, the zT value of CaTi 0.9 Nb 0.1 O 3 in our work was found to be 88% higher than the values reported in the existing literature at 1031 K. This work provides a reference for optimizing the thermoelectric properties of CaTiO 3based materials by precipitating metal inclusions.

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Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO₃: DFT based study

Cited by 9 publications

References 54 publications

Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Engineering the Electronic Structure towards Visible Lights Photocatalysis of CaTiO3 Perovskites by Cation (La/Ce)-Anion (N/S) Co-Doping: A First-Principles Study

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃

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Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO3: DFT based study

Cited by 9 publications

References 54 publications

Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Perovskite Type B-CaTiO3 Coupled with Graphene Oxide as Efficient Bifunctional Composites for Environmental Remediation

Engineering the Electronic Structure towards Visible Lights Photocatalysis of CaTiO3 Perovskites by Cation (La/Ce)-Anion (N/S) Co-Doping: A First-Principles Study

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO3

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Product

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Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO₃: DFT based study

Controlling Precipitation and Dopant Effects To Achieve Promising Thermoelectric Performance in CaTiO₃