A DFT study on structural evolution, electronic property and spectral analysis of yttrium-doped germanium clusters

Abstract

The structural evolution, electronic property and spectral analysis of YGe_n^q (n = 4–20, q = 0, −1) has been examined under the framework of density functional theory combined with the Artificial Bees Colony and the Saunders ‘Kick’ algorithm. The global minimum structure of the YGe_n^- cluster is recognised by contrasting the simulated and measured photoelectron spectra (PES). Average binding energies, second difference energies, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps are shown as size change and display abnormal stability at n = 16. Natural population analysis (NPA) shows the charge transfer from Ge to Y atom is 4.62 e in YGe₁₆^-, forming ionic bonds. HOMO–LUMO orbitals are mainly composed of Ge atoms. Electron localisation function (ELF) reveals the electrostatic force between Y and Ge atoms and the covalent interaction between each two Ge atoms, which is in accordance with the bond analysis. The current work shows that YGe₁₆^- is viewed as a promising building block for rare earth-doped semiconductor materials.

GRAPHICAL ABSTRACT

KEYWORDS:

• Density functional theory
• photoelectron spectra
• structure evolution
• electronic property

Acknowledgements

J.K.Z. ran the simulations and drafted the manuscript. H.Q.W. designed the study and revised the manuscript. H.-F.L. and B.X., jointly calculated and processed the data. L.Y.J., J.M.Z. and L.X.Q interpreted the results and jointly wrote the manuscript. All authors commented on the manuscript and approved the final version.

Data availability statement

All data generated or analyzed during this study are included in this published article (and its supplementary information files).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The project was supported by the Science and Technology Plan of Quanzhou [grant numbers 2018C077R and 2018C078R], the New Century Excellent Talents in Fujian Province University [grant number 2014FJ-NCET-ZR07], the Program for Excellent Youth in Fujian Province University [grant number JA13009], the Fujian Provincial Department of Science and Technology [grant number 2017J01001].