Analysis of K4ZnAs2 Zintl phased ternary semiconductor compound for optoelectronic application

Publication Type

Journal Article

Name of Author

• Samuel Wafula, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Nairobi, Kenya
• Robinson Musembi, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Nairobi, Kenya
• Francis Nyongesa, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Nairobi, Kenya

Publication Date (Issue Year)

2023

Journal Name

Results in Materials

Abstract

In this study, Zintl phased tetrapotassium diarsenidozincate K4ZnAs2 semiconductor compound was analysed using ab initio methods for structural, electronic, mechanical, elastic, and optical properties using six exchange correlation functionals: LDA-PZ, GGA-BLYP, GGA-EV, GGA-PBE, GGA-PBESol, and SO-GGA. The bandgap of the material was found to range from 0.5493 eV to 1.2282 eV, with the predicted bandgap lying within the visible region, suggesting that the material is suitable for optoelectronic applications in photovoltaics. The electronic structure analysis of the projected density of states showed that the valence band formation was mainly dominated by As 2p, Zn 2p, Zn 1s, and K 2s, with other orbitals making minor contributions, whereas the conduction band formation was mainly formed by Zn 1s and Zn 2p, with low contributions from As 2p and K 2s orbitals, with the other orbitals making insignificant contributions. The material was ductile, mechanically stable, ionic, and anisotropic when subjected to external forces. The optical properties showed that the material exhibited excellent absorption within the visible region, which supports the results obtained for the bandgap. The average lattice parameter was a = 18.2477, which is in good agreement with the experimental results reported in the literature.

Keywords

DFT, K4ZnAs2, Ternary compounds, Zintil phase, Optoelectronics, Pnictide, Photovoltaic

Grantee Name(s)

Robinson Musembi

Project Title

Research and Development of Photovoltaics based on Lead-Free Perovskite Solar Cell Technology

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

The authors acknowledge the RSIF grant number RSIF_RA_005 and RSIF_RA_015 for support in some of the resources used in this work, International Science Program for computational seed grant through KEN02 grant, the Centre for High Performance Computing CHPC, RSA for computing resources.

Recommended Citation

Wafula, S., Musembi, R., & Nyongesa, F. (2023). Analysis of K4ZnAs2 Zintl phased ternary semiconductor compound for optoelectronic application. Results in Materials https://doi.org/10.1016/j.rinma.2023.100469