DFT Modeling of Chemical Deposition of GaN from Organogallium Precrusors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes

Alexey Y.Timoshikin; Holger F.Bettinger; Henry F.Schaefer

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DFT Modeling of Chemical Deposition of GaN from Organogallium Precrusors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes

机译：从有机镓前体中化学沉积GaN的DFT建模。 2.低聚物的结构和缔合过程的热力学

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The thermochemistry of association reactions of organogallium precursors for the GaN chemical vapor deposition (CVD) is studied. Geometries, relative energies, and vibrational frequencies of ring and cluster compounds [RGaNR'Jn, [R2GaNR2Jm, (n = 2-4, 6; m = 2-3; R, R' = H, CH3) are obtained at the hybrid Hartree-Fock/density functional level of theory (B3L YP/pVDZ). Formation of the [RGaNR'J4 tetramer and [RGaNR'J6 hexamer species is thermodynamically favorable in the gas phase at temperatures up to 720 K (R = H, R' = CH3) and 920-940 K (R = H, CH3, R' = H). The thermodynamic analysis of the major gas-phase reactions indicates that association processes might playa key role in the GaN CVD under low-temperature- high-pressure conditions.

机译：研究了用于GaN化学气相沉积（CVD）的有机镓前体的缔合反应的热化学。在混合处获得环和簇化合物[RGaNR'Jn，[R2GaNR2Jm，（n = 2-4，6; m = 2-3; R，R'= H，CH3）]的几何形状，相对能量和振动频率Hartree-Fock /密度泛函理论水平（B3L YP / pVDZ）。 [RGaNR'J4四聚体和[RGaNR'J6六聚体物质]在气相中在高达720 K（R = H，R'= CH3）和920-940 K（R = H，CH3， R'= H）。对主要气相反应的热力学分析表明，在低温高压条件下，缔合过程可能在GaN CVD中起关键作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第13期|共10页
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Alexey Y.Timoshikin; Holger F.Bettinger; Henry F.Schaefer;
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中图分类物理化学（理论化学）、化学物理学;
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1. DFT Modeling of Chemical Deposition of GaN from Organogallium Precrusors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes [J] . Alexey Y.Timoshikin, Holger F.Bettinger, Henry F.Schaefer The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第13期

机译：从有机镓前体中化学沉积GaN的DFT建模。 2.低聚物的结构和缔合过程的热力学
2. DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes [J] . Alexey Y. Timoshkin, Holger F. Bettinger, Henry F. Schaefer III The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第13期

机译：从有机镓前体中化学气相沉积GaN的DFT建模。 2.低聚物的结构和缔合过程的热力学
3. DFT Modeling of Chemical Vapor Deposition of GaN from Organogallium Precursors. 1. Thermodynamics of Elimiantion of Reacations [J] . Alexey Y.Timoshkin, Holger F.Bettinger, Henry F.Schaefer The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第13期

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4. Macroscopic modeling for vapro deposition processes: from purely thermodynamic to coupled heat/mass transfer-thermodynamic models [C] . E.Blanquet, M.Pons, C.Bernard, Symposium on Fundamental Gas-Phase and Surface Chemistry of Vapor-Phase Materials Synthesis . 1999

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5. GAS PHASE CHEMICAL KINETICS AND THE DETAILED MODELING OF CHEMICAL VAPOR DEPOSITION PROCESSES (SILICON EPITAXY, DICHLOROSILANE). [D] . SWIHART, MARK THOMAS. 1997

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6. Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics [O] . Akira Kusaba, Guanchen Li, Michael R. von Spakovsky, 2017

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7. Improvement of GaN layer quality by using the bulk-GaN buffer structure grown by metalorganic chemical vapor deposition [O] . Yang CC 2012

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机译：含有Neophyl取代基的有机镓化合物。反式 - （（phme2CCH2）2GaN（H）（pr））2的晶体和分子结构

DFT Modeling of Chemical Deposition of GaN from Organogallium Precrusors. 2. Structures of the Oligomers and Thermodynamics of the Association Processes

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