Combined ab initio quantum chemistry and computational fluid dynamics calculations for prediction of gallium nitride growth

Sengupta, Debasis; Mazumder, Sandip; Kuykendall, W.; Lowry, Samuel A.

doi:10.1016/j.jcrysgro.2005.02.036

Cited by 76 publications

(75 citation statements)

References 23 publications

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“…27-33 with an additional 13 reactions accounting for the decomposition of TMG. 34 It was assumed in the chemical model that N 2 and NH 3 do not react with the hydrocarbons to any large extent.…”

Section: B Computational Detailsmentioning

confidence: 99%

Precursors for carbon doping of GaN in chemical vapor deposition

Danielsson

Pedersen

et al. 2015

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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Articles you may be interested in 3 ] have been investigated as precursors for intentional carbon doping of (0001) GaN in chemical vapor deposition. The carbon precursors were studied by comparing the efficiency of carbon incorporation in GaN together with their influence on morphology and structural quality of carbon doped GaN. The unsaturated hydrocarbons C 2 H 4 and C 2 H 2 were found to be more suitable for carbon doping than the saturated ones, with higher carbon incorporation efficiency and a reduced effect on the quality of the GaN epitaxial layers. The results indicate that the C 2 H 2 molecule as a direct precursor, or formed by the gas phase chemistry, is a key species for carbon doping without degrading the GaN quality; however, the CH 3 species should be avoided in the carbon doping chemistry.

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Section: B Computational Detailsmentioning

confidence: 99%

Precursors for carbon doping of GaN in chemical vapor deposition

Danielsson

Pedersen

et al. 2015

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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“…Tables 1 and 2 summarize the gas and surface reaction mechanisms [15]. The Arrhenius coefficients and activation energy are all temperature sensitive; the small pressure difference does not affect the final conclusion and computation.…”

Section: Computation Of the Complete Mechanism Modelmentioning

confidence: 99%

“…Aside from the elimination of the reaction path, the ring structure proposed by D. Sengupta [15] was assumed, and the surface reactions from Route 5-Route 12, from Route 20-Route 34 and from Route 39-Route 40 in Table 2 reflect ring deposition. Every GaN deposition and formation route is connected to three Ga sources and three N sources, is then connected to active ring species and releases CH 4 gases.…”

Section: Development Of the Complete Mechanism Modelmentioning

confidence: 99%

“…From Sengupta [15], the upper reaction (ring structure) is the principal procedure for producing the GaN; every pathway is first connected by three Ga sources and three N sources, is then connected by another active point and finally releases the CH4 to produce the GaN, but this is too complicated to calculate. Therefore, this study assumed a single-direction method of producing GaN: when the Ga source is adsorbed by the surface, the NH3 in the gas phase is physically adsorbed on the surface; when the energy is sufficient, it releases CH4 and H2 to form GaN.…”

Section: Development Of the Complete Mechanism Modelmentioning

confidence: 99%

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Investigation of a Simplified Mechanism Model for Prediction of Gallium Nitride Thin Film Growth through Numerical Analysis

Chen

Wei

et al. 2017

Coatings

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A numerical procedure was performed to simplify the complicated mechanism of an epitaxial thin-film growth process. In this study, three numerical mechanism models are presented for verifying the growth rate of the gallium nitride (GaN) mechanism. The mechanism models were developed through rate of production analysis. All of the results can be compared in one schematic diagram, and the differences among these three mechanisms are pronounced at high temperatures. The simplified reaction mechanisms were then used as input for a two-dimensional computational fluid dynamics code FLUENT, enabling the accurate prediction of growth rates. Validation studies are presented for two types of laboratory-scale reactors (vertical and horizontal). A computational study including thermal and flow field was also performed to investigate the fluid dynamic in those reactors. For each study, the predictions agree acceptably well with the experimental data, indicating the reasonable accuracy of the reaction mechanisms.

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“…[23][24][25] Developments in computer simulation technology have allowed us to analyze the elementary reactions numerically, and several reaction models have been reported, which were capable of reproducing experimental results with specific reactor configurations and growth conditions. [26][27][28][29][30][31][32][33] Several plausible candidate growth species that contribute to layer growth have been reported, including TMGa:NH 3 adducts, [(CH 3 ) 2 GaNH 2 ] 3 , [34][35][36] diatomic GaN, 37,38 and GaNH 2 . 39 However, a model that can describe the growth behavior consistently in all reactor configurations and for all process conditions remains elusive.…”

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confidence: 99%

Kinetic Analysis of GaN-MOVPE via Thickness Profiles in the Gas Flow Direction with Systematically Varied Growth Conditions

Momose

Kamiya

Suzuki

et al. 2016

ECS J. Solid State Sci. Technol.

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We carried out a kinetic analysis of metallorganic vapor phase epitaxy (MOVPE) of GaN to investigate the dependence of the growth rate on the process conditions as a function of residence time of the precursors in the reactor. The wafer was not rotated during growth, allowing us to analyze the thickness profile of the film in the direction of gas flow, and hence the dependence of the growth rate on the residence time. The growth rate is determined mainly by the concentration of the growth species and mass transfer of the growth species to the wafer surface. The growth rate peaked in the flow direction, and the position of this peak could, in most cases, be explained by considering a combination of the linear gas velocity and the time constant for vertical diffusion of trimethylgallium (TMGa) and/or growth species across the NH 3 feed stream to the wafer surface. In some cases this was not possible, indicating that more complex effects were significant. This work is expected to contribute to understanding of the reaction pathways for GaN-MOVPE, and the growth rate data reported here are expected to provide useful benchmarks for growth simulations that combine computational fluid dynamics and reaction models. Gallium nitride (GaN) is a III/V compound semiconductor material with considerable potential for optoelectronic and high-power electronic devices due to its wide bandgap and high breakdown voltage.1-5 For these reasons, GaN is currently used for mass-produced light-emitting diodes (LEDs), lasers, and high-frequency devices. 6-10Metalorganic vapor phase epitaxy (MOVPE) is commonly employed to manufacture GaN films using trimethylgallium (TMGa) and NH 3 as group-III and group-V precursors, respectively. Research into the growth mechanisms involved in GaN-MOVPE in both academic and industrial institutions has found that the reaction chemistry is relatively complicated, consisting of gas-phase reactions followed by surface reactions. [11][12][13][14][15][16][17] This intrinsic complexity of the reactions suggests that it is not straightforward to design optimal reactors for mass production as well as settling the optimal growth conditions via conventional empirical approaches. Therefore, a variety of studies have been carried out with the aim of understanding GaN-MOVPE. Initially, attention mainly focused on identification of intermediate species that are generated from the gas-phase precursors, which contribute to the layer growth. It then became apparent that parasitic reactions in the gas phase resulted in the formation of adducts, even in the non-heated area of the reactor, in addition to those formed in the hot zone in the vicinity of the heated substrate.18,19 Some of these reaction products led to particle formation without contributing to layer growth. [20][21][22] 39 However, a model that can describe the growth behavior consistently in all reactor configurations and for all process conditions remains elusive. This is our concern, and necessitates comprehensive investigation on the behavior of GaN growt...

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Combined ab initio quantum chemistry and computational fluid dynamics calculations for prediction of gallium nitride growth

Cited by 76 publications

References 23 publications

Precursors for carbon doping of GaN in chemical vapor deposition

Precursors for carbon doping of GaN in chemical vapor deposition

Investigation of a Simplified Mechanism Model for Prediction of Gallium Nitride Thin Film Growth through Numerical Analysis

Kinetic Analysis of GaN-MOVPE via Thickness Profiles in the Gas Flow Direction with Systematically Varied Growth Conditions

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