Ab Initio Study of Structural, Electronic, Elastic, Mechanical, and Optical Properties of K4XP2 (X = Zn, Cd) Compounds for Optoelectronic Applications

Publication Type

Journal Article

Name of Author

Mwende Mbilo, University of Nairobi (UoN), KenyaFollow
Mwende Mbilo, University of Nairobi (UoN), Kenya

Publication Date (Issue Year)

2022

Journal Name

Materialia

Abstract

The structural electronic, elastic, mechanical and optical properties of the ternary compounds K₄ZnP₂ and K₄CdP₂ have been studied by means of density functional theory (DFT) using the plane waves method. The generalized gradient approximation with the Perdew-Burke-Ernzerhof (GGA-PBE) functional has been used as the exchange correlation. The study has shown that the compounds are thermodynamically and mechanically stable at zero pressure, making them suitable for synthesis and application for industrial use. In addition, the studied compounds have been found to be semiconducting with indirect band gaps of 1.068 eV and 0.947 eV for K₄ZnP₂ and K₄CdP₂, respectively. The refractive indices have been calculated to be 2.20 and 2.23 for K₄ZnP₂ and K₄CdP₂, respectively. The absorption coefficient of K₄ZnP₂ and K₄CdP₂ has been found to cover the UV-Vis regions of the electromagnetic spectrum; hence the compounds are good UV-Vis light absorbers and may therefore find potential in photovoltaic applications. The electronic states formation of valence band has been found to be due to contribution of P 3p and Zn 4p states in K₄ZnP₂, while in K₄CdP₂ is due to P 3p and Cd 5p, on the other hand the conduction band is due to contribution of the unoccupied Zn 4p and Cd 5p states in both compounds, respectively.

Keywords

Ab Initio, Structural, Electronic, Elastic, Mechanical, Optical Properties, K4XP2 (X = Zn, Cd) Compounds, Optoelectronic

Rsif Scholar Name

Mwende Mbilo

Rsif Scholar Nationality

Kenya

Cohort

Cohort 2

Thematic Area

Energy including Renewables

Africa Host University (AHU)

University of Nairobi (UoN), Kenya

Funding Statement

Partnership for Skills in Applied Sciences, Engineering and Technology (PASET) - Regional Scholarship Innovation Fund (RSIF) for the Funding opportunity; ISP through the KEN02 grant is thanked for seed funding of computing resources, and gratefully thanked is the Centre for High-Performance Computing, CHPC, Cape Town, RSA for computing resources.

Recommended Citation

Mbilo, M., & Mbilo, M. (2022). Ab Initio Study of Structural, Electronic, Elastic, Mechanical, and Optical Properties of K4XP2 (X = Zn, Cd) Compounds for Optoelectronic Applications. Materialia, 26 https://doi.org/10.1016/j.mtla.2022.101587