Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices

Mustafa, Ghulam; Maqbool, M. A.; Ullah, Zaka; Noor, N.A.; Muzamil, M.; Alanazi, Yousef Mohammed; Mumtaz, Sohail

doi:10.1016/j.chemphys.2023.111920

Cited by 10 publications

(1 citation statement)

References 47 publications

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“…To absorb solar light via silicon wafers, a large space is needed; moreover, silicon wafers are hazardous to the environment. Alternate ways of harvesting energies are thermoelectricity, electrodynamics, piezoelectricity, radio frequency, and so on [8,9]. Among these methods of garnering energy, the technique of piezoelectricity, which turns physical stress into electrical energy has been significantly utilised due to its adaptability and durability in the production of green energy [10].…”

Section: Introductionmentioning

confidence: 99%

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Celestine,

Zosiamliana,

Kima

et al. 2024

J. Phys.: Condens. Matter

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Recent studies have reported that lead-halide perovskites are the most efficient energy-harvesting materials. Regardless of their high-output energy and structural stability, lead-based products have risk factors due to their toxicity. Therefore, lead-free perovskites that offer green energy are the expected alternatives. We have taken CsGeX3 (X= Cl, Br, and I) as lead-free halide perovskitesdespite knowing the low power conversion rate. Herein, we have tried to study the mechanisms of enhancement of energy-harvesting capabilities involving an interplay between structure and electronic properties. A density functional theory (DFT) simulation of these materials shows a decrease in the band gaps, lattice parameters, and volumes with increasing applied pressure. We report thehigh piezoelectric responses and high electro-mechanical conversion rates, which are intriguing for generating electricity through mechanical stress.

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Section: Introductionmentioning

confidence: 99%

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Celestine,

Zosiamliana,

Kima

et al. 2024

J. Phys.: Condens. Matter

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A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Celestine,

Zosiamliana,

Gurung

et al. 2023

Advcd Theory and Sims

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By means of the study of the first principles within the framework of density functional theory, the inorganic metal halide perovskite CsGeX3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in the field of green energy harvest. The structural, electronic, optical, mechanical, and piezoelectric properties have been calculated. Herein, the computed electronic properties reveal a direct bandgap semiconducting nature with electronic bandgap E = 2.01, 1.38, and 0.85 eV for X = Cl, Br, and I, respectively. Since the most prominent absorption peak falls within the vis–UV region, this implies that they are the potential candidates for photovoltaic applications. To check and verify the thermal stability, the MD simulation was performed with time steps up to 5 ps. The highest piezoelectric coefficient values are 0.731, 1.829, and 12.48 C m−2 for X = Cl, Br, and I, respectively. The higher piezoelectric responses indicate the signature of the efficient energy materials for energy harvest through electromechanical processes.

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Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

Ayyaz,

Murtaza,

Usman

et al. 2024

J Inorg Organomet Polym

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Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices

Cited by 10 publications

References 47 publications

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

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Computational investigations of optoelectronic properties of K2ScAuX6 (X = Cl, Br) double perovskites for energy harvesting devices

Cited by 10 publications

References 47 publications

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

Hybrid-DFT study of halide perovskites, an energy-efficient material under compressive pressure for piezoelectric applications

A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications

Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

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A Halide‐Based Perovskite CsGeX₃ (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications