TY - JOUR
T1 - Structure-properties correlation in Si nanoparticles by total scattering and computer simulations
AU - Petkov, Valeri
AU - Hessel, Colin M.
AU - Ovtchinnikoff, Justine
AU - Guillaussier, Adrien
AU - Korgel, Brian A.
AU - Liu, Xiaofeng
AU - Giordano, Cristina
PY - 2013/6/11
Y1 - 2013/6/11
N2 - High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length of structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure-properties correlation is observed indicating that the former may need to be taken into account when considering the latter.
AB - High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length of structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure-properties correlation is observed indicating that the former may need to be taken into account when considering the latter.
KW - Si nanoparticles
KW - atomic PDFs analysis
KW - nanoparticle structure modeling
KW - optical properties-nanostructure correlation
KW - synchrotron X-ray diffraction
UR - http://www.scopus.com/inward/record.url?scp=84879029290&partnerID=8YFLogxK
U2 - 10.1021/cm401099q
DO - 10.1021/cm401099q
M3 - Article
AN - SCOPUS:84879029290
VL - 25
SP - 2365
EP - 2371
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 11
ER -