Hydrogen is omnipresent during the synthesis and processing of silicon nanocrystals (Si NCs).It is generally assumed that the incorporation of hydrogen leads to the passivation of Si dangling bonds at the NC surface.H...Hydrogen is omnipresent during the synthesis and processing of silicon nanocrystals (Si NCs).It is generally assumed that the incorporation of hydrogen leads to the passivation of Si dangling bonds at the NC surface.However,it is also speculated that hydrogen may be incorporated inside Si NCs.In this work the formation energy and probability of hydrogen in its three configurations,i.e.,hydrogen molecules,bond-centered atomic hydrogen,and antibonding atomic hydrogen,are calculated to rigorously evaluate the incorporation of hydrogen inside Si NCs.We find that hydrogen cannot be incorporated inside Si NCs with a diameter of a few nanometers at temperatures up to 1500K.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 50902122 and 50832006the R&D Program of Ministry of Education of China under Grant No 62501040202+2 种基金Basic Funding for Research at Zhejiang University under Grant No 2011FZA4005the Major Scientific Program of Zhejiang Province(2009C01024-2)Innovation Team Project of Zhejiang Province(2009R50005).
文摘Hydrogen is omnipresent during the synthesis and processing of silicon nanocrystals (Si NCs).It is generally assumed that the incorporation of hydrogen leads to the passivation of Si dangling bonds at the NC surface.However,it is also speculated that hydrogen may be incorporated inside Si NCs.In this work the formation energy and probability of hydrogen in its three configurations,i.e.,hydrogen molecules,bond-centered atomic hydrogen,and antibonding atomic hydrogen,are calculated to rigorously evaluate the incorporation of hydrogen inside Si NCs.We find that hydrogen cannot be incorporated inside Si NCs with a diameter of a few nanometers at temperatures up to 1500K.
