<p>A Time-Dependent Density Functional Theory (TDDFT) based study has been performed for the optical properties of the previously identified most stable Ga<sub>x</sub>P<sub>y</sub> (x + y = 2 to 5) nanoclusters. The structures of Ga<sub>x</sub>P<sub>y</sub> nanoclusters are optimized using the B3LYP-DFT/6-31G(d) method, and after that TDDFT is applied to explore the optical properties of the most stable configurations. The Zero-point energy correction is also considered in determining the most stable structures. This study presents the calculated optical absorption spectra, which are similar to the electron energy loss spectra (EELS) and the corresponding oscillator strength (f) for the most stable GaP nanoclusters of each configuration. Nearly all nanoclusters exhibit strong absorption in the ultraviolet or extreme ultraviolet regions. Some nanoclusters also show appreciable absorption in the visible region. The results reveal a trend where, in most nanoclusters, absorption occurs at lower energies in Ga-rich nanoclusters and at higher energies in P-rich nanoclusters. The development of these theoretically identified most stable GaP nanoclusters could have potential applications in the fabrication of nanodevices, depending on their specific physical properties.</p>

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Optical properties of the most stable GaxPy (x + y = 2 to 5) nanoclusters predicted through first principles

  • Dheeraj Kumar Pandey,
  • Anilesh

摘要

A Time-Dependent Density Functional Theory (TDDFT) based study has been performed for the optical properties of the previously identified most stable GaxPy (x + y = 2 to 5) nanoclusters. The structures of GaxPy nanoclusters are optimized using the B3LYP-DFT/6-31G(d) method, and after that TDDFT is applied to explore the optical properties of the most stable configurations. The Zero-point energy correction is also considered in determining the most stable structures. This study presents the calculated optical absorption spectra, which are similar to the electron energy loss spectra (EELS) and the corresponding oscillator strength (f) for the most stable GaP nanoclusters of each configuration. Nearly all nanoclusters exhibit strong absorption in the ultraviolet or extreme ultraviolet regions. Some nanoclusters also show appreciable absorption in the visible region. The results reveal a trend where, in most nanoclusters, absorption occurs at lower energies in Ga-rich nanoclusters and at higher energies in P-rich nanoclusters. The development of these theoretically identified most stable GaP nanoclusters could have potential applications in the fabrication of nanodevices, depending on their specific physical properties.