TY - JOUR
T1 - Structural and vibrational properties of Cs and {C s,H,H} complexes in Si
AU - McAfee, J. L.
AU - Estreicher, S. K.
N1 - Funding Information:
This work was supported in part by the R.A. Welch Foundation, the National Renewable Energy Laboratory, and the Alexander von Humboldt Foundation. Many thanks to Texas Tech's High Performance Computer Center for generous amounts of CPU time.
PY - 2003/12/31
Y1 - 2003/12/31
N2 - Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles molecular-dynamics studies of the structures and energetics of substitutional carbon (Cs) and two {Cs,H,H} complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {Cs,H,H} complexes is calculated as a function of temperature.
AB - Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles molecular-dynamics studies of the structures and energetics of substitutional carbon (Cs) and two {Cs,H,H} complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {Cs,H,H} complexes is calculated as a function of temperature.
KW - Carbon
KW - Hydrogen
KW - Silicon
UR - http://www.scopus.com/inward/record.url?scp=0347134672&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2003.09.159
DO - 10.1016/j.physb.2003.09.159
M3 - Conference article
AN - SCOPUS:0347134672
SN - 0921-4526
VL - 340-342
SP - 637
EP - 640
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
T2 - Proceedings of the 22nd International Conference on Defects in (ICDS-22)
Y2 - 28 July 2003 through 1 August 2003
ER -