Research Article
Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time-Dependent Density Functional Theory
Table 1
Comparison of ground state
(eV), calculated using different basis-set representation and exchange-correlation functional (
corresponding to Si
66H
64).
| | Quantum dots | NAO [5] (LDA) (without discontinuity correction) | PWs [6] (LDA) | PWs [7] (LDA) | RS [8] (B3LYP) | RS (LDA) (present study) |
| | SiH4 | 9.00 | — | 7.90 | — | 8.51 | | Si5H12 | 5.58 | — | 5.60 | 7.6 | 5.55 | | Si17H36 | 4.80 | — | 4.50 | 5.72 | 4.28 | | Si29H36 | 4.30 | 3.32 | 4.20 | 5.15 | 3.95 | | Si35H36 | 3.56 | — | 3.70 | 5.04 | 3.66 | | Si47H60 | 3.14 | — | — | 4.64 | 3.14 | | Si66H72 | 2.72 | 2.95 | 2.8 | — | 2.73 | | Si71H84 | 2.70 | — | — | 4.20 | 3.0 | | Si84H76 | 2.51 | — | 2.5 | — | 2.54 |
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