A First-Principle Study of B- and P-Doped Silicon Quantum Dots

Figure 4

Energy level diagram for doped (red and green) and undoped (black) Si QDs. From left to right it is arranged in the order Si₃₅H₃₆, Si₃₄BH₃₆-1, Si₃₄PH₃₆-1, Si₃₄BH₃₆-2, Si₃₄PH₃₆-2, Si₈₇H₇₆, Si₈₆BH₇₆-1, Si₈₆PH₇₆-1, Si₈₆BH₇₆-2, Si₈₆PH₇₆-2, Si₈₆BH₇₆-3, Si₈₆PH₇₆-3, Si₈₆BH₇₆-4, Si₈₆PH₇₆-4, Si₈₆BH₇₆-5, Si₈₆PH₇₆-5. Spin-up (spin down) states of doped Si QDs are indicated by green (red). If spin-up state and spin-down state overlap, the overlap turns out to be red. So if the energy levels are all red, it means that there does not exist spin split; otherwise it means that spin split occurs. The dotted lines represent the HOMO and LUMO states of the undoped QD.