Realization of Detailed Kinetic Models for the Growth of II-VI Compounds: Adopting DFT Calculations and Experimental Evidences

1999 ◽  
Vol 584 ◽  
Author(s):  
Carlo Cavallotti ◽  
Valeria Bertani ◽  
Maurizio Masi ◽  
Sergio Carrà
Keyword(s):  
Experimental Data ◽  
Kinetic Theory ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Kinetic Scheme ◽  
Kinetic Constants ◽  
Surface Processes ◽  
Gas Phase Reactions ◽  
Elementary Reactions ◽  
Kinetics Of

AbstractThe kinetics of deposition of CdTe, ZnS and ZnSe films was studied. An overall microkinetically reversible kinetic scheme consisting of elementary reactions, comprehensive of gas phase and surface processes was developed. Kinetic constants of gas phase reactions were either found in the literature or determined through quantum chemistry methods. Kinetic constants of surface reactions were first guessed combining kinetic theory with quantum chemical calculations and then their values were refined to reproduce experimental data. The kinetics schemes so developed were tested through the simulation of deposition reactors. Measured growth rates and gas phase compositions were thus compared with those calculated. The major finding of this studies is that the growth of CdTe, ZnS and ZnSe can be represented adopting a surface kinetic scheme constituted essentially by the same fundamental steps.

scholarly journals Reactions in silicon–nitrogen plasma

2017 ◽  
Vol 19 (5) ◽  
pp. 3826-3836 ◽  
Author(s):  
Goran Kovačević ◽  
Branko Pivac
Keyword(s):  
Silicon Nitride ◽  
Gas Phase ◽  
Nitrogen Plasma ◽  
Fundamental Importance ◽  
Gas Phase Reactions ◽  
Elementary Reactions ◽  
Important Material ◽  
Ammonia Plasma ◽  
Kinetics Of ◽  
Nitrogen Bond

Reactions that take place in silane–ammonia plasma are analysed in detail. These reactions are of fundamental importance since they are the elementary reactions for forming the silicon–nitrogen bond. These results not only explain kinetics of gas phase reactions, but also reactions that are responsible for the growth of silicon nitride, an industrially important material.

Diffusion model for deposition of epitaxial GaAs layers prepared by the MOCVD method

1991 ◽  
Vol 56 (10) ◽  
pp. 2020-2029
Author(s):  
Jindřich Leitner ◽  
Petr Voňka ◽  
Josef Stejskal ◽  
Přemysl Klíma ◽  
Rudolf Hladina
Keyword(s):  
Experimental Data ◽  
Growth Rate ◽  
Kinetic Model ◽  
Gas Phase ◽  
Substrate Surface ◽  
Deposition Process ◽  
Hydrogen Atmosphere ◽  
Epitaxial Gaas ◽  
Kinetics Of ◽  
Good Agreement

The authors proposed and treated quantitatively a kinetic model for deposition of epitaxial GaAs layers prepared by reaction of trimethylgallium with arsine in hydrogen atmosphere. The transport of gallium to the surface of the substrate is considered as the controlling process. The influence of the rate of chemical reactions in the gas phase and on the substrate surface on the kinetics of the deposition process is neglected. The calculated dependence of the growth rate of the layers on the conditions of the deposition is in a good agreement with experimental data in the temperature range from 600 to 800°C.

Atmospheric chemistry of trans-CF3CHCHCl: Kinetics of the gas-phase reactions with Cl atoms, OH radicals, and O3

2008 ◽  
Vol 199 (1) ◽  
pp. 92-97 ◽  
Author(s):  
M.P. Sulbaek Andersen ◽  
E.J.K. Nilsson ◽  
O.J. Nielsen ◽  
M.S. Johnson ◽  
M.D. Hurley ◽  
...  
Keyword(s):  
Gas Phase ◽  
Atmospheric Chemistry ◽  
Oh Radicals ◽  
Gas Phase Reactions ◽  
Kinetics Of ◽  
Cl Atoms

Kinetics of the Gas-Phase Reactions of OH and NO3Radicals with Dimethylphenols

2004 ◽  
Vol 108 (50) ◽  
pp. 11019-11025 ◽  
Author(s):  
Lars P. Thüner ◽  
Perla Bardini ◽  
Gerard J. Rea ◽  
John C. Wenger
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions ◽  
Kinetics Of

CATIONIC COPOLYMERIZATION OF ISOBUTYLENE WITH ISOPRENE: KINETICS OF THE PROCESS AND DETERMINATION OF KINETIC CONSTANTS

2015 ◽  
Vol 88 (4) ◽  
pp. 574-583 ◽  
Author(s):  
N. V. Ulitin ◽  
K. A. Tereshchenco ◽  
D. A. Shiyan ◽  
G. E. Zaikov
Keyword(s):  
Experimental Data ◽  
Molecular Weight ◽  
Cationic Polymerization ◽  
Methyl Chloride ◽  
Theoretical Description ◽  
Kinetic Constants ◽  
Molecular Weight Characteristics ◽  
Cationic Copolymerization ◽  
Kinetics Of

ABSTRACT A theoretical description has been developed of the kinetics of isobutylene with isoprene (IIR) cationic polymerization in the environment of methyl chloride on aluminum trichloride as the catalyst. Based on experimental data on the kinetics of copolymerization (isobutylene conversion curve) and the molecular weight characteristics of the copolymer of IIR, kinetic constants for the process were found. Adequacy of the developed theoretical description of the kinetics of the IIR copolymerization process was confirmed by comparing the experimental molecular-weight characteristics calculated by this description, independent characteristics, and IIR unsaturation.

scholarly journals Barriometry – an enhanced database of accurate barrier heights for gas-phase reactions

2018 ◽  
Vol 20 (16) ◽  
pp. 10732-10740 ◽  
Author(s):  
Bun Chan ◽  
John M. Simmie
Keyword(s):  
Gas Phase ◽  
Accurate Determination ◽  
Gas Phase Reactions ◽  
Barrier Heights ◽  
High Level ◽  
Kinetics Of

The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. More than 100 accurate barriers are obtained with the high-level W3X-L composite procedure.

scholarly journals The influences of ammonia on aerosol formation in the ozonolysis of styrene: roles of Criegee intermediate reactions

2018 ◽  
Vol 5 (5) ◽  
pp. 172171 ◽  
Author(s):  
Qiao Ma ◽  
Xiaoxiao Lin ◽  
Chengqiang Yang ◽  
Bo Long ◽  
Yanbo Gai ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Organic Aerosol ◽  
Aerosol Formation ◽  
Gas Phase Reactions ◽  
Aerosol Composition ◽  
Theoretical Methods ◽  
Criegee Intermediates ◽  
Secondary Ozonide

The influences of ammonia (NH 3 ) on secondary organic aerosol (SOA) formation from ozonolysis of styrene have been investigated using chamber experiments and quantum chemical calculations. With the value of [O 3 ] 0 /[styrene] 0 ratios between 2 and 4, chamber experiments were carried out without NH 3 or under different [NH 3 ]/[styrene] 0 ratios. The chamber experiments reveal that the addition of NH 3 led to significant decrease of SOA yield. The overall SOA yield decreased with the [NH 3 ] 0 /[styrene] 0 increasing. In addition, the addition of NH 3 at the beginning of the reaction or several hours after the reaction occurs had obviously different influence on the yield of SOA. Gas phase reactions of Criegee intermediates (CIs) with aldehydes and NH 3 were studied in detail by theoretical methods to probe into the mechanisms behind these phenomena. The calculated results showed that 3,5-diphenyl-1,2,4-trioxolane, a secondary ozonide formed through the reactions of C 6 H 5 ĊHOO· with C 6 H 5 CHO, could make important contribution to the aerosol composition. The addition of excess NH 3 may compete with aldehydes, decreasing the secondary ozonide yield to some extent and thus affect the SOA formation.

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