Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and <tex>$Si/SiO_{2}$</tex> nanowiresAb-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and <tex>$Si/SiO_{2}$</tex> nanowires
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Plasma, laser ablation and surface modeling - Antwerp (PLASMANT)
Publication type
New York, N.Y. :American Institute of Physics,
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
118(2015):10, 9 p.
Article Reference
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
University of Antwerp
We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. (C) 2015 AIP Publishing LLC.
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