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Simulated IR spectrum of , , and .
Calculated isosurfaces of HOMO and LUMO of in ground-state (GS) and excited-state (ES) configurations. The Si, H, and N atoms are cyan, white, and blue, respectively. The isosurfaces are chosen at 20% of the maximum value.
Calculated absorption and emission spectra of , , , and . The units on the axis are arbitrary. 50 roots were calculated and the peaks were broadened using a Gaussian line shape with a line half width at half maximum of 0.3.
The energies of HOMO and LUMO, and energy gaps between HOMO and LUMO, the absorption and emission energies of SiQDs with different diameters (denoted by in nanometers) in their ground and first singlet excited states.
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