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" Elastic and Optoelectronic Properties of the Double Perovskites Cs2PdX6 (X = Br,Cl): a Density Functional Theory Study "
Abdulganiyu, Abdulraheem
Sanusi, Y. K.
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Latin Dissertation
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| Language of Document
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English
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| Record Number
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1058776
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TL57893
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| Main Entry
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Abdulganiyu, Abdulraheem
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| Title & Author
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Elastic and Optoelectronic Properties of the Double Perovskites Cs2PdX6 (X = Br,Cl): a Density Functional Theory Study\ Abdulganiyu, AbdulraheemSanusi, Y. K.
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| College
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Kwara State University (Nigeria)
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| Date
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2020
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| Degree
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M.S.
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2020
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| Note
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112 p.
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| Abstract
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Recently, Perovskite materials have attracted much attention in the application of renewable energy. Perovskites that have great application in optoelectronic and thermoelectric devices are the diverse of metal-halide Perovskites. However, Perovskites containing lead have a high susceptibility to thermal degradation, toxicity, and their instability are the major constraint which limit their usage for commercialization. In this work, a first principles study of elastic and optoelectronic properties of the vacancy-ordered double perovskites Cs2PdX6 (X = Br,Cl) has been carried out by employing Perdew-Burke-Ernzerhof Revised For Solids (PBEsol) and Tran-Blaha(TB09) exchange correlation functionals. The calculations of the electronic properties revealed that the cesium palladium halides have indirect band gaps. With the use of PBEsol exchange correlation functional, a band gap of 0.8397 eV was obtained for Cs2PdBr6. By employing TranBlaha (TB09) exchange correlation functional, the band gap was obtained as 1.5863 eV which is in excellent agreement with the experimental value of 1.60 eV. The calculations of the elastic properties revealed that the two materials are mechanically stable, brittle, and anisotropic. Moreover, the optical absorption spectra calculations attest to their usage in photovoltaic devicesand optoelectronic applications.
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Physics
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Sanusi, Y. K.
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Kwara State University (Nigeria)
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