A First-Principles Investigation on Electronic Structure and Optical Properties of Tetragonal Iron Antimonide FeSb2

Malki, Siham; Farh, Larbi El; Challioui, Allal; Zanouni, Mohamed

doi:10.1007/s10948-022-06201-z

Cited by 2 publications

(1 citation statement)

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“…A recent study that we carried out on its optical properties, made it possible to detect a certain anisotropy in this compound, which is desirable for the design of new optoelectronic nanodevices such as polarization-sensitive photo detectors. Similarly, we found from real and imaginary parts of the dielectric function, 𝜀𝜀1(ω), 𝜀𝜀2(ω), that the response of the bulk material of ZnSb to the energy of the incident electromagnetic waves is different from that of the monolayer and bilayer, and that not only the optical properties change but also the character of the material [15]. The ZnSb material is already known and used as a thermoelectric material [16], and several computational studies have been done on it [17]- [19], but no one has looked into its thermoelectric properties using the local density approximation with the modified approach of Becke and Johnson (LDA + mBJ).…”

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confidence: 64%

Transport Properties Study of ZnSb Compound Using BoltzTrap First-Principles

Malki,

Darhi,

Guesmi

et al. 2023

MSF

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In the last few years, materials that may have favorable thermoelectric properties have aroused great interest, because they have the ability to generate electricity through the thermoelectric effect. In this work, the temperature effect on the transport properties of a ZnSb compound having an orthorhombic structure is studied, using the local density approximation with the modified approach of Becke and Johnson (LDA + mBJ), within the framework of density functional theory (DFT). To do this, we use the BoltzTrap package implemented in the Wien2k code, with a constant relaxation time of the charge carriers. All transport properties were studied in the temperature range of 300 to 600 K. Moreover, for high temperatures, the prediction of the figure of merit of ZnSb indicates that the compound is much more suitable for thermoelectric devices. Also, the Pauli magnetic susceptibility of zinc antimonide showed that this material is non-magnetic.

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