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DFT study of the structural, electronic, and optical properties of SiAs, SiGe, and SiSn quantum dots with potential implications for nanoelectronic and sensing applications
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DOI：10.1016/j.comptc.2026.115839.png)
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Abstract
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The structural, electronic, and optical properties of As, Ge, and Sn-doped silicene quantum dots (QD-SiAs, QDSiGe, and QD-SiSn) were systematically investigated using density functional theory (DFT) calculations performed with the Quantum Espresso package. The results show that all systems are dynamically stable, with phonon spectra exhibiting no significant imaginary frequencies. The quantum dots possess nearly tetrahedral geometries with different buckling heights depending on the dopant. Electronic analyses reveal that all three systems transition from semiconducting to metallic or semimetallic behavior after doping. QD-SiSn displays the most pronounced metallic nature, with the largest DOS at the Fermi level. The results reveal that different dopants significantly modify the electronic structure through charge redistribution and orbital hybridization effects. In particular, the formation of impurity states and flat bands is strongly dependent on the dopant species, leading to distinct electronic behaviors. Among the studied systems, SiGe exhibits a more pronounced semiconducting character, whereas SiSn shows quasi metallic behavior associated with delocalized states near the Fermi level. Hybrid functional (HSE06) calculations confirm that while semilocal functionals underestimate the energy gap, they preserve the relative electronic trends among different dopants. For the optical properties, all systems exhibit anisotropic optical responses, with absorption starting from very low energies. QD-SiAs shows the strongest optical anisotropy and intense low energy absorption, attributed to polarized impurity states. QDSiSn exhibits the largest and broadest absorption intensity, especially below 3 eV, consistent with its metallic nature. QD-SiGe presents the most uniform absorption spectrum, with peaks concentrated in the medium energy region, reflecting its electronic stability. These findings provide fundamental insight into the tunability of electronic properties in silicene based quantum dots.
Keywords:
Silicene quantum dots
DFT
Electronic properties
Optical properties
doping effects
Nanosensor
Optoelectronic materials
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