Doping Silicon Nanocrystals with Boron and Phosphorus

Figure 2

Formation energy of Si NCs doped with P in a variety of configurations. Among P configurations at the NC surface, only those with the formation energy of Si NCs smaller than that of a Si NC doped with P2′ are presented. They are P_𝐴pH₂, P_𝐴s, P_𝐵sH, P_𝐶pH₂, P_𝐵pH₂, and P_𝐶sH₂. Internal substitutional P atoms from subsurface to the NC center (2 (2′) → 3 (3′) → 4 (4′) → 5 → 6) are all shown. (Adapted from [36].)