Germanium nanoclusters as a promising nano optoelectronic material: Insights from DFT

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Original abstract

Germanium - based nanostructures have attracted significant attention due to their tunable electronic and optical properties arising from strong quantum confinement effects. This paper presents the structural, electronic, and optical properties of germanium nanocluster (GeNCs) investigated using density functional theory (DFT) within the Quantum Espresso simulation package. The optimized GeNC structure has a cohesive energy of -3.596 eV and an average Ge-Ge bond length of 2.32 Å, indicating high structural stability. Analysis of the electronic band structure and density of states (DOS) shows discrete energy levels and a finite DOS at the Fermi level, revealing weak semimetallic behavior due to Ge-H hybridization effects. The charge density distribution indicates that Ge-Ge bonds have a covalent character. The HOMO (Highest Occupied Molecular Orbital) states are mainly localized in the central region, while the LUMO (Lowest Unoccupied Molecular Orbital) states are extended toward the surface. The optical spectra exhibit absorption peaks at 1.6 eV, 2.2 eV, and 4.5 eV, with a maximum absorption coefficient of approximately 2.5×10⁵ cm⁻¹. The JDOS spectrum shows several peaks between 0.9 and 9.4 eV, confirming energy discretization and the presence of internal plasmon resonance. These results demonstrate that GeNCs possess strong optical activity and show potential for applications in nano-optoelectronic devices and optical sensors. 

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