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Adsorption behaviour of transition metal atoms on pristine and defective two-dimensional MgAl2S4 monolayer.

Authors :
Zhao, Wenyu
Huang, Haiming
Yang, Mingyang
Hu, Yonghong
Source :
Materials Science in Semiconductor Processing. Dec2024, Vol. 184, pN.PAG-N.PAG. 1p.
Publication Year :
2024

Abstract

The electronic structures and magnetic properties of two-dimensional MgAl 2 S 4 monolayer, as well as the adsorption configurations, adsorption energy, and charge transfer phenomena of transition metal atoms adsorbed on both pristine and defective monolayer MgAl 2 S 4 surfaces were systematically investigated. The results show that MgAl 2 S 4 at equilibrium is a nonmagnetic indirect semiconductor with a bandgap of 1.908 eV. The adsorption energies of the adsorbed structures on both pristine and defective MgAl 2 S 4 surfaces are negative, indicating good stability for all configurations. The adsorption of transition metal atoms leads to the transformation of the MgAl 2 S 4 monolayer from non-magnetic semiconductor to magnetic semiconductor, bipolar magnetic semiconductor, half-metal, and metal. In addition, there is a good modulation of the bandgap. The significant charge transfer between MgAl 2 S 4 monolayer and the transition metal atoms implies the formation of chemical bonds. The lower work function implies that the MgAl 2 S 4 and transition metal atom adsorption structures benefit electron emission. Thus, research has revealed that the adsorption configurations of transition metal atoms on the surface of MgAl 2 S 4 monolayer offers new possibilities for the fabrication of spintronic devices, the design of highly efficient catalysts, and the application of emission devices. • Adsorption behaviour of transition metal atoms on pristine and defective MgAl 2 S 4 monolayer were studied. • The MgAl 2 S 4 monolayer adsorbed metal atoms showed magnetic semiconductor and half-metallic properties. • Charge transfer between MgAl 2 S 4 monolayer and the transition metal atoms have been observerd. • Some adsorption configurations of MgAl 2 S 4 monolayers have lower work functions. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
13698001
Volume :
184
Database :
Academic Search Index
Journal :
Materials Science in Semiconductor Processing
Publication Type :
Academic Journal
Accession number :
179632980
Full Text :
https://doi.org/10.1016/j.mssp.2024.108816