Study of structural, optoelectronic and magnetic properties of Half-Heusler compounds QEuPa (Q= Ba, be, Mg, Sr) using first-principles method

A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm = Hf, Zr) is presented in this study. The main quest of the researchers working in the field of renewable energy is to manufacture suitable materials for commercial applications such as thermoelectric and optoelectronic devices. From the calculated structural properties, it is evident that La2Hf2O7 is more stable compared to La2Zr2O7. La2Hf2O7 and La2Zr2O7 are direct bandgap materials having energy bandgaps of 4.45 and 4.40 eV, respectively. No evidence regarding magnetic moment is obtained from the spectra of TDOS, as a similar overall profile for both spin channels can be noted. In the spectra of ε2(ω), it is evident that these materials absorb maximum photons in the UV region and are potential candidates for photovoltaic device applications. La2Tm2O7 (Tm = Hf, Zr) are also promising candidates for thermoelectric device applications, as these p-type materials possess ZT values of approximately 1, which is the primary criterion for efficient thermoelectric materials.

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“…The calculated values of

can be used to calculate

using the Kramers–Kronig relation shown in Equation (4) [ 25 ]. The

and energy bandgap are in inverse relation with one another.…”

Section: Resultsmentioning

confidence: 99%

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Abbas

Hussain

Muhammad

et al. 2022

IJMS

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“…As one of the important aspects of this study is to account for the optical properties of functional materials [113][114][115][116][117][118], hence detailed analyses of the frontier molecular orbitals (FMO, mostly responsible for ground to excited state charge transfer transitions for each molecule)…”

Section: Methodsmentioning

confidence: 99%

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Pant,

Sitha

2024

Int J of Quantum Chemistry

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A series of zwitterions with varying bridges, connecting N‐methyl pyridinium acceptor, with phenolate donor, are investigated using various methodologies like, HF, B3LYP, CAM‐B3LYP and ωB97xD. In this systematic study effects of various mono aromatic rings as bridges, on the response properties like, the dipole moments (μ), polarizabilities (α), hyperpolarizabilities (β) and adiabatic absorptions were analyzed using CPHF and TDDFT (or TDHF) theories. Compared to many traditional bridges, as well as without a bridge, enhanced nonlinear optical (2ND order NLO) responses were observed for these aromatically bridged zwitterions (with benzene ring as bridge ~5.3 times and ~7.9 times enhanced hyperpolarizabilities were observed compared to either the ethylene bridge or without any bridge cases, respectively). Also, many significant differences and large enhancements in response properties were observed compared to our earlier works on non‐zwitterionic system (~4.3 times enhanced hyperpolarizability—benzene as bridge case). For some bridge cases, 10‐ to 15‐fold enhanced hyperpolarizabilities were observed compared to without any bridge case. This work reports a class of non‐TICT chromophores, promoting bridge aromaticity control on structure–property correlation, as a suitable and efficient chromophore design strategy to create a wide range of function molecular chromophores. Also, unidirectional natures of response properties and large dipole moments can make these zwitterions suitable 1D‐molecular materials for various contemporary technological applications, as poled polymer‐based materials.

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“…The projector augmented wave (PAW) method approach was used to define the electronic and structural properties of Co 1– x Mo x Te 2 within the scope of DFT . An effective VASP package of a DFT computational tool was used to calculate the stable properties of the material system.…”

Section: Methodsmentioning

confidence: 99%

“…The projector augmented wave (PAW) method approach was used to define the electronic and structural properties of Co 1−x Mo x Te 2 within the scope of DFT. 42 An effective VASP package of a DFT computational tool was used to calculate the stable properties of the material system. Generalized gradient approximation (GGA) with Perdew−Burke−Ernzerhof 43,44 was used to extract the exchange−correlation potential of Co 1−x Mo x Te 2 .…”

Section: Assembling Co 1−x Momentioning

confidence: 99%

Density Functional Theory Approximations and Experimental Investigations on Co_1–xMo_xTe₂ Alloy Electrocatalysts Tuning the Overall Water Splitting Reactions

Vikraman

Hussain

Abbas

et al. 2023

ACS Appl. Mater. Interfaces

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Understanding the relationship between electronic structure, surface characteristic, and reaction process of a catalyst helps to architect proficient electrodes for sustainable energy development. The highly active and stable catalysts made of earth-abundant materials provide a great endeavor toward green hydrogen production. Herein, we assembled the Co1–x Mo x Te (x = 0–1) nanoarray structures into a bifunctional electrocatalyst to achieve high-performance hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) kinetics under alkaline conditions. The designed Co0.75Mo0.25Te and Co0.50Mo0.50 electrocatalysts require minimum overpotential and Tafel slope for high-efficacy HER and OER, respectively. Furthermore, we constructed a Co0.50Mo0.50Te2∥Co0.50Mo0.50Te2 device for overall water splitting with an overpotential of 1.39 V to achieve a current density of 10 mA cm–2, which is superior to noble electrocatalyst performance, with stable reaction throughout the 50 h continuous process. Density functional theory approximations and Gibbs free energy calculations validate the enhanced water splitting reaction catalyzed by the Co0.50Mo0.50Te2 nanoarrays. The partial replacement of Co atoms with Mo atoms in the Co0.50Mo0.50Te2 structure substantially enhances the water electrolysis kinetics through the synergistic effects between the combined metal atoms and the bonded chalcogen.

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Study of structural, optoelectronic and magnetic properties of Half-Heusler compounds QEuPa (Q= Ba, be, Mg, Sr) using first-principles method

Cited by 23 publications

References 33 publications

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Density Functional Theory Approximations and Experimental Investigations on Co_1–xMo_xTe₂ Alloy Electrocatalysts Tuning the Overall Water Splitting Reactions

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Study of structural, optoelectronic and magnetic properties of Half-Heusler compounds QEuPa (Q= Ba, be, Mg, Sr) using first-principles method

Cited by 23 publications

References 33 publications

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

Density Functional Theory Approximations and Experimental Investigations on Co1–xMoxTe2 Alloy Electrocatalysts Tuning the Overall Water Splitting Reactions

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Density Functional Theory Approximations and Experimental Investigations on Co_1–xMo_xTe₂ Alloy Electrocatalysts Tuning the Overall Water Splitting Reactions