First principles insight into band gap tuning in bismuth based double perovskites X2NaBiCl6 (X = Cs, Rb, K) for enhanced optoelectronic and thermoelectric properties

First principles insight into band gap tuning in bismuth based double perovskites X2NaBiCl6 (X = Cs, Rb, K) for enhanced optoelectronic and thermoelectric properties

Owing to the energy shortages and various severe adverse effects of traditional fossil fuel power generation mechanisms, photovoltaic and thermoelectric materials are considered as potential candidates for building non-traditional, efficient, and eco-friendly power generation portfolios. Lead-based...

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Bibliographic Details
Main Authors: Syed Zuhair Abbas Shah, Shanawer Niaz, Tabassum Nasir, James Sifuna
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:Results in Chemistry
Subjects:
Double Perovskites
Density Functional Theory (DFT)
Quantum ESPRESSO
BoltzTraP, Optoelectronic Properties
Thermoelectric Properties
Online Access:http://www.sciencedirect.com/science/article/pii/S221171562300067X

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http://www.sciencedirect.com/science/article/pii/S221171562300067X

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