2008/03/25 by G. Soto, Soto, G., M. G. Moreno-Armenta +3
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0803.3644
9 pages, 1 figure
arxiv created 2008/03/25 · arxiv updated 2009/12/01
Scandium nitride (ScN) is a semiconducting transition metal nitride for which there are not identified dopants. We present local density functional calculations, in supercell approach, for ScN doped with O and C in N-sites and Ca and Ti in Sc-sites. Small additions of these atoms have the effect of shifting the Fermi level within the electronic band structure. O and Ti bring occupied states in bottom of conduction band, while C and Ca produces holes in top of valence band. Based on the theory we propose that bipolar doping is possible to scandium nitride.