Comprehensive Investigation of Structural, Mechanical, Optical, Thermoelectric Properties, and Photovoltaic Performance of Lead-Free Novel Li2PdCl6 and Na2PdCl6 Using DFT and SCAPS-1D Simulation

Q: What type of study is this?

This is a DFT study (also classified as: Observational).

Md. Sakib Hasan Saikot; Rifat Rafiu; Imed Boukris; Md. Azizur Rahman; Imtiaz Ahamed Apon; Riyad Kawsar; Mohd Taukeer Khan; Hanane Etabti; Jothiramalingam Rajabathar; Hind Albalawi

doi:10.1039/d5nj02449h

January 1, 2025New Journal of Chemistry

Comprehensive Investigation of Structural, Mechanical, Optical, Thermoelectric Properties, and Photovoltaic Performance of Lead-Free Novel Li2PdCl6 and Na2PdCl6 Using DFT and SCAPS-1D Simulation

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Key Points

Lead-free double perovskites show promising photovoltaic performance for solar cells, indicating their potential.
The study used Density Functional Theory (DFT) to analyze structural and optical properties of Li2PdCl6 and Na2PdCl6.
Simulation with SCAPS-1D provided insights into thermoelectric properties and overall suitability for solar applications.
These findings highlight the feasibility of using lead-free materials for developing high-efficiency solar cells.

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Implication

This research evaluates photovoltaic performance and properties of Li2PdCl6 and Na2PdCl6, suggesting potential for efficient solar cells.

Abstract

This study presents a detailed first-principles investigation of lead-free double perovskites Li2PdCl6 and Na2PdCl6 to evaluate their suitability for high-efficiency solar cell applications. Using Density Functional Theory (DFT) and SCAPS-1D...

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Saikot et al. (2025) studied this question.

synapsesocial.com/papers/68bb3a432b87ece8dc955660 https://doi.org/10.1039/d5nj02449h

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Comprehensive Investigation of Structural, Mechanical, Optical, Thermoelectric Properties, and Photovoltaic Performance of Lead-Free Novel Li2PdCl6 and Na2PdCl6 Using DFT and SCAPS-1D Simulation

Key Points

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Implication

Abstract

Discussion

Cite This Study

Comprehensive Investigation of Structural, Mechanical, Optical, Thermoelectric Properties, and Photovoltaic Performance of Lead-Free Novel Li2PdCl6 and Na2PdCl6 Using DFT and SCAPS-1D Simulation

Key Points

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Implication

Abstract

Discussion

Cite This Study

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