Vacancies and B doping in Si nanocrystals |
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| Authors: | Jae-Hyeon Eom Tzu-Liang Chan James R Chelikowsky |
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| Institution: | 1. University of South Africa, Nanotechnology and Water Sustainability Research Unit, College of Science, Engineering and Technology, Florida Science Campus, South Africa;2. State Key Laboratory of Separation Membranes and Membrane Processes / National Center for International Joint Research on Membrane Science and Technology, Tianjin 300387, PR China;3. School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387, PR China |
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| Abstract: | We examine the effect of vacancies on the doping of Si nanocrystals with B atoms. The electronic structure problem is solved in real space using pseudopotentials constructed within density functional theory. In the absence of vacancies, we find that it is energetically favorable for B dopants to be placed at or near the nanocrystal surface. However, in the presence of a vacancy, the B dopant can be stabilized within the nanocrystal as the vacancy effectively relieves the dopant induced stress. |
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