An ab initio analysis of the electronic, optical, and thermoelectric characteristics of the Zintl phase CsGaSb2

Document Type

Article

Publication Date

9-1-2024

Abstract

We present and analyze the findings of a comprehensive ab initio computation that examines the electronic, optical, and thermoelectric characteristics of a recently synthesized Zintl compound known as CsGaSb2. The electronic and optical characteristics were examined using the DFT-based FP-L/APW+loapproach. Toaddress the exchange-correlation effects, we employed the GGA-PBEsol and TB-mBJ approaches.The CsGaSb2 semiconductor exhibits an indirect bandgap of 0.695 eV when analyzed with the GGA-PBEsol approach, and a bandgap of 1.254 eV when analyzed with the TB-mBJ approach.The PDOS diagrams were used to discover the origins of the electronic states that make up the energy bands. The charge density study reveals that the Ga-Sb link within the GaSb2] block is mostly governed by a covalent character, whereas the cation Cs+ and polyanion MSb2](-)bonding is predominantly ionic. The frequency dependence of macroscopic linear optical coefficients was evaluated over a broad range of photon energies from 0 to 25 eV. The thermoelectric characteristics were investigated via the Boltzmann kinetic transport theoryassuming a constant relaxation time.The compound's figure of merit at a temperature of 900 K is roughly 0.8.

Keywords

Zintl phase, optic features, thermoelectric coefficients, ab initio calculations, electronic structure

Publication Title

Physica Scripta

Divisions

nanotechnology

Funders

King Saud University (RSP2024R82)

Volume

99

Issue

9

Publisher

IOP Publishing

Publisher Location

TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND

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