Synthesis and Structural Investigations of Layered Perovskite System: [NH3-(CH2)3-COOH]2MCL4 ( M= Cd, Hg)

Ettakni, Mahmoud; Kaïba, Abdellah; Aazza, J; Haiki, F.; Khechoubi, M.

doi:10.18488/journal.2/2015.5.9/2.9.473.481

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“…The organic-inorganic acid-Cd compound perovskites has a monoclinic structure with space group 1 𝑃 2 1 and lattice parameters a = 7.409(1) Å, b = 7.490(1) Å, c = 15.298(2) Å, β = 100.084(2)° and Z = 2 [33]. Fig.…”

Section: Resultsmentioning

confidence: 99%

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Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

Ouaaka

Kassou

Ettakni

et al. 2021

Phys. Chem. Solid St.

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In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

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Section: Resultsmentioning

confidence: 99%

“…The thermoelectric properties were calculated using BoltzTraP code [32]. We use a starting point the crystal data of [NH3-(CH2)3-COOH]2CdCl4 reported in the literature [33].…”

Section: Computation Detailsmentioning

confidence: 99%