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Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces.

ABSTRACT: We investigate the formation of extended defects during molecular-dynamics (MD) simulations of GaN and InGaN growth on (0001) and ([Formula: see text]) wurtzite-GaN surfaces. The simulated growths are conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN surface; we apply time-and-position-dependent boundary constraints that vary the ensemble treatments of the vapor-phase, the near-surface solid-phase, and the bulk-like regions of the growing layer. The simulations employ newly optimized Stillinger-Weber In-Ga-N-system potentials, wherein multiple binary and ternary structures are included in the underlying density-functional-theory training sets, allowing improved treatment of In-Ga-related atomic interactions. To examine the effect of growth conditions, we study a matrix of >30 different MD-growth simulations for a range of In x Ga 1-x N-alloy compositions (0???x???0.4) and homologous growth temperatures [0.50???T/T*m (x)???0.90], where T*m (x) is the simulated melting point. Growths conducted on polar (0001) GaN substrates exhibit the formation of various extended defects including stacking faults/polymorphism, associated domain boundaries, surface roughness, dislocations, and voids. In contrast, selected growths conducted on semi-polar ([Formula: see text]) GaN, where the wurtzite-phase stacking sequence is revealed at the surface, exhibit the formation of far fewer stacking faults. We discuss variations in the defect formation with the MD growth conditions, and we compare the resulting simulated films to existing experimental observations in InGaN/GaN. While the palette of defects observed by MD closely resembles those observed in the past experiments, further work is needed to achieve truly predictive large-scale simulations of InGaN/GaN crystal growth using MD methodologies.

SUBMITTER: Gruber J

PROVIDER: S-EPMC5432374 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature

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Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces.

Gruber J J Zhou X W XW Jones R E RE Lee S R SR Tucker G J GJ

Journal of applied physics 20170515 19

We investigate the formation of extended defects during molecular-dynamics (MD) simulations of GaN and InGaN growth on (0001) and ([Formula: see text]) wurtzite-GaN surfaces. The simulated growths are conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN surface; we apply time-and-position-dependent boundary constraints that vary the ensemble treatments of the vapor-phase, the near-surface solid-phase, and the bulk-like ...[more]

PMID: 28611488

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Project description:The intensive measures of luminescence in a GaN/InGaN multiple quantum well system are used to examine the thermodynamics and phenomenological structure. The radiative /nonradiative transitions along with absorbed or emitted phonons that occur between the different quantum states of the electrons and holes associated with these processes make the quantum efficiency of a semiconductor nanosystem in an equilibrium state an extensive property. It has long been recognized that tuning of the indium (In) composition in InGaN interlayers gives the potential to obtain a spectrum in the near-infrared to near-ultraviolet spectral range. The thermodynamic intensive properties, including the Debye temperature, carrier temperature, and junction temperature, are the most appropriate metrics to describe the optical-related interactions inherent in a given heterostructure and so can be used as the state variables for understanding the quantum exchange behaviors. The energetic features of the quantum processes are characterized based on analysis of the intensive parameters as determined by means of electroluminescence (EL) and photoluminescence (PL) spectroscopy and current-voltage measurement and then correlated with the designed InGaN/GaN microstructures. According to the McCumber-Sturge theory, the EL and PL Debye temperatures obtained experimentally signal the strength of the electron-phonon and photon-phonon interaction, respectively, while the EL and PL carrier/junction temperatures correspond to the carrier localization. Higher EL Debye temperatures and lower EL carrier/junction temperatures reflect significantly higher luminescence quantum yields, indicative of electron-phonon coupling in the transfer of thermal energy between the confined electrons and the enhancement by excited phonons of heat-assisted emissions. On the other hand, the observation of low luminescence efficiency, corresponding to the lower PL Debye temperatures and higher PL carrier/junction temperatures, is attributed to photon-phonon coupling. These findings are in good accordance to the dependence of the EL and PL quantum efficiency on the In-content of the InGaN/GaN barriers, suggesting that the characteristic Debye and carrier/junction temperatures are intensive parameters useful for assessing the optical properties of a nano-engineered semiconductor heterostructure.

Dataset Information

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces.

Publications

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces.

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