RT info:eu-repo/semantics/article
T1 Sub-ångstrom Experimental Validation of Molecular Dynamics for Predictive Modeling of Extended Defect Structures in Si
A1 Dudeck, Karleen J.
A1 Marqués Cuesta, Luis Alberto
A1 Knights, Andrew P.
A1 Gwilliam, Russell M.
A1 Botton, Gianluigi A.
K1 Silicon
K1 Silicio
AB n this Letter we present the detailed, quantitative comparison between experimentally and theoretically derived structures of the extended {311} defect in silicon. Agreement between experimental and theoretical column positions of better than ±0.05  nm has been achieved for all 100 atomic columns in the defect structure. This represents a calculated density of 5.5×1014 silicon interstitials per cm2 on {311} planes, in agreement with previous work [S. Takeda, Jpn. J. Appl. Phys., Part 2, 30, L639 (1991)]. We show that although the {311} defect is made up of five-, six-, seven-, and eight-member rings, the shape of these rings varies as a function of position along the defect, and these variations can be determined experimentally with high precision and accuracy. The excellent agreement between the calculated and experimentally derived structure, including the position of atomic columns and the shape of the distinct structural units of the defect, provides strong evidence for the quality and robustness of the molecular dynamics simulation approach for structural studies of defects. The experimental approach is straightforward, without the need for complicated image processing methods, and is therefore widely applicable.
PB American Physical Society
SN 0031-9007
YR 2013
FD 2013
LK http://uvadoc.uva.es/handle/10324/28963
UL http://uvadoc.uva.es/handle/10324/28963
LA eng
NO Physical Review Letters, 2013, Vol. 110, 166102
NO Producción Científica
DS UVaDOC
RD 22-dic-2024