Structural and optoelectronic properties of LiYP (Y = Ca, Mg, and Zn) half-Heusler alloy under pressure: A DFT study

By adjusting the lattice geometry through pressure engineering, it is possible to further enhance and customize various properties of materials even at zero pressure. The utilization of pressure allows for the modification of the electronic structure of materials, presenting a relatively new approac...

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Bibliographic Details
Published in:Physica. B, Condensed matter Vol. 667; p. 415216
Main Authors: Miri, Mohammed, Ziat, Younes, Belkhanchi, Hamza, Zarhri, Zakaryaa, Ait El Kadi, Youssef
Format: Journal Article
Language:English
Published: Elsevier B.V 15.10.2023
Subjects:
Electronic properties
Half-heusler
Optoelectronic properties
Pressure
Semiconductors
Electronic properties
Semiconductors
Optoelectronic properties
Pressure
Half-heusler
ISSN:0921-4526, 1873-2135
Online Access:Get full text
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Summary:By adjusting the lattice geometry through pressure engineering, it is possible to further enhance and customize various properties of materials even at zero pressure. The utilization of pressure allows for the modification of the electronic structure of materials, presenting a relatively new approach to creating essential features for advanced technological applications. These intriguing applications have served as the driving force behind this research, which investigates the behavior of the LiYP (Y = Ca, Mg, and Zn) Half-Heusler (HH) semiconductor. We shed light on the effects of pressure on the optoelectronic and structural characteristics of LiYP (Y = Ca, Mg, and Zn) using the DFT-based Wien2K code. HHs belong to the F 4‾ 3 m space group (No. 216) and are denoted by the chemical symbol XYZ. The calculations were performed by fitting the computed total energy and atomic volume to the Murnaghan equation of state, allowing us to obtain the bulk modulus, first derivatives, and lattice constant. Through the analysis of the partial density of states (PDOS), we evaluated the electronic band structure of LiYP (Y = Ca, Mg, and Zn) under pressures ranging from 0 to 10 GPa. Finally, we examined the optical properties of LiYP and relevant parameters (real part, imaginary part, absorption coefficient and reflectivity coefficient) at different pressure levels. The results obtained from the analysis of optoelectronic properties demonstrate that LiYP (Y = Ca, Mg, and Zn) is suitable for applications in renewable energy devices. •LiZnP exhibits higher compressibility compared to LiMgP and LiCaP materials.•The imaginary part of the dielectric increases under the effect of pressure and shifts towards higher energy values, except for LiCaP.•LiMgP exbibits favorable absorption values in the ultraviolet range.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2023.415216