2003/10/31 by Antonio J. R. da Silva, A. Fazzio, da Silva, Antonio J. R. +3
Engineering · Materials Science · Physics and Astronomy · #Nanowire Synthesis and Applications #Semiconductor Quantum Structures and Devices #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0310770
4 pages, 1 figure. Submitted for publication on October, 29th, 2003
arxiv created 2003/10/31 · arxiv updated 2009/12/01
We systematically investigate, using ab initio density-functional theory calculations, the properties of interstitial and substitutional Mn in both Si and Ge, as well as in the Si(1-x)Gex alloy. We show that volume effects are not the main reason Mn prefers to be a subsitutional impurity in pure Ge, and chemical effects, therefore, play an important role. Using realistic models of Si(1-x)Gex, we show that for x approximately greater than 0.16 substitutional Mn in Ge-rich neighborhoods become more stable than interstitial Mn, which may allow the growth of Si-based diluted magnetic semiconductors.