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
Divisions
nanotechnology
Funders
King Saud University (RSP2024R82)
Publication Title
Physica Scripta
Volume
99
Issue
9
Publisher
IOP Publishing
Publisher Location
TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND