ELECTRONIC STRUCTURE CALCULATIONS OF SILICON CRYSTALLITES: EXCHANGE-CORRELATION CONTRIBUTION TO THE OPTICAL GAP WIDTH |
| 3 | |
| 2013 |
| scientific article | 537.9 | ||
| 56-60 | silicon, nanocrystal, density functional theory, optical gap. |
| The electronic structure of silicon nanocrystals has been simulated on the basis of the density functional theory. The correction value to the band gap width has been studied by two methods: using the Becke-Johnson potential and Casida’s approach. This value is shown to be a function of nanocrystal size, which is very important when it is used in the calculations of optical properties of the materials. |
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