TY - JOUR
KW - paper
KW - silicon
KW - hydrogen
KW - plasma
KW - PECVD
KW - fluid dynamics model
KW - time-dependent DFT
KW - semiempirical molecular dynamics simulations
KW - cluster growth dynamics
KW - crystallization
KW - absorption spectrum
KW - nanostructures
KW - polymorphous silicon
KW - solar cells
AU - H Vach
AU - Q Brulin
AU - N Chaabane
AU - T Novikova
AU - PRI Cabarrocas
AU - B Kalache
AU - K Hassouni
AU - Silvana Botti
AU - Lucia Reining
AB - We present results of an extensive numerical study that was motivated by the experimental problem to understand under which conditions SinHm nanoparticles deposited by plasma enhanced chemical vapor deposition (PECVD) take an amorphous or a crystalline structure. A crystalline structure of those particles is crucial, for example, for the electrical properties and lifetime of polymorphous solar cells. First, we use a fluid dynamics model to characterize the experimentally employed silane plasma. The resulting relative densities for all plasma radicals, their temperatures, and their collision interval times are then used as input data for detailed semiempirical quantum molecular dynamics simulations. As a result the growth dynamics of nanometric hydrogenated silicon SinHm clusters is simulated starting out from the collision of individual SiHx radicals under the plasma conditions derived above. We demonstrate how the details of the plasma determine the amorphous or crystalline character of the forming nanoparticles. Finally, we show a preliminary absorption spectrum based on ab initio time-dependent DFT calculations for a crystalline Si10H16 cluster to demonstrate the possibility to monitor the cluster growth in situ. (c) 2005 Elsevier B.V. All rights reserved.
BT - Comp. Mat. Science
CY - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
DA - MAR
DO - 10.1016/j.commatsci.2004.07.010
M1 - 3
N1 - 4th International Conference on Theory of Atomic and Molecular Clusters, Toulouse, FRANCE, APR 24-28, 2004
N2 - We present results of an extensive numerical study that was motivated by the experimental problem to understand under which conditions SinHm nanoparticles deposited by plasma enhanced chemical vapor deposition (PECVD) take an amorphous or a crystalline structure. A crystalline structure of those particles is crucial, for example, for the electrical properties and lifetime of polymorphous solar cells. First, we use a fluid dynamics model to characterize the experimentally employed silane plasma. The resulting relative densities for all plasma radicals, their temperatures, and their collision interval times are then used as input data for detailed semiempirical quantum molecular dynamics simulations. As a result the growth dynamics of nanometric hydrogenated silicon SinHm clusters is simulated starting out from the collision of individual SiHx radicals under the plasma conditions derived above. We demonstrate how the details of the plasma determine the amorphous or crystalline character of the forming nanoparticles. Finally, we show a preliminary absorption spectrum based on ab initio time-dependent DFT calculations for a crystalline Si10H16 cluster to demonstrate the possibility to monitor the cluster growth in situ. (c) 2005 Elsevier B.V. All rights reserved.
PB - CNRS; Univ Paul Sabatier; French Minist Educ \& Res; Commissariat Energie Atom; Conseil Reg Midi Pyrenees; Mairie Toulouse; Conseil Reg Haute Garonne; Lab Phys Quant
PP - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
PY - 2006
SP - 216
EP - 222
T2 - Comp. Mat. Science
TI - Growth dynamics of hydrogenated silicon nanoparticles under realistic conditions of a plasma reactor
UR - http://dx.doi.org/10.1016/j.commatsci.2004.07.010
VL - 35
ER -