Surface Stability and Growth Kinetics of Compound Semiconductors: An Ab Initio-Based Approach

Kangawa, Yoshihiro; Akiyama, Toru; T, Ito; Shiraishi, Kenji; Nakayama, Takashi

doi:10.3390/ma6083309

Cited by 87 publications

(78 citation statements)

References 145 publications

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“…The difference might be due to the difference in temperature and pressure of H 2 , or the choice of exchange‐correlation functional in DFT calculations. However, the relative stability among various reconstructions for each surface orientation is consistent with those in previous calculations …”

Section: Resultssupporting

confidence: 90%

Structures and Polarity of III‐Nitrides: Phase Diagram Calculations Using Absolute Surface and Interface Energies

Akiyama

Nakane

Uchino

et al. 2017

Physica Status Solidi (b)

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The structures and polarity of group‐III nitride semiconductors are theoretically investigated by calculating individual energy of polar surfaces and interfaces using density functional calculations. Using the surface and interface energies, we demonstrate phase diagrams as functions of temperature and pressure for polar AlN on 6H‐SiC(0001) substrate as well as polarity inversion of GaN on N‐polar AlN(0001¯) substrate. The calculated phase diagram for AlN on Si‐face SiC under H‐rich conditions reveals that the H‐terminated Al‐polar surfaces with substitutional Al atoms at AlN/SiC interface are stabilized over the wide range of Al pressure below 1320 K while that with N adatom are favorable for temperature beyond 1320 K. In contrast, the calculated phase diagram for GaN on N‐polar AlN(0001¯) substrate clarifies that the H‐terminated Ga‐polar surface with on N‐polar substrate with two monolayers of Al olverlayers is favorable over entire growth conditions. These results suggest that the stability of interface between III‐nitride and substrate rather than surface stability is crucial for the polarity of III‐nitrides.

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Section: Resultssupporting

confidence: 90%

Structures and Polarity of III‐Nitrides: Phase Diagram Calculations Using Absolute Surface and Interface Energies

Akiyama

Nakane

Uchino

et al. 2017

Physica Status Solidi (b)

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“…In previous researches of the surface stability and growth kinetics [66][67][68], the ideal unreconstructed surfaces are often used as references for reconstructed surfaces. Therefore, we believe that our results may serve as reliable foundations in these studies.…”

Section: Discussionmentioning

confidence: 99%

New approaches for calculating absolute surface energies of wurtzite (0001)/(0001¯): A study of ZnO and GaN

Zhang

Tse

et al. 2016

Journal of Applied Physics

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The accurate absolute surface energies of (0001)/(0001 ̅ ) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating dangling bond energy of asymmetrically bonded surface atoms. In this study, we used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches. And the surface energies of (0001)/(0001 ̅ ) surfaces of wurtzite ZnO and GaN we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group I and group VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces, and the result were also compared with the above method. These calculations and comparisons may provide important insights to crystal growths of the above materials, thereby leading to significant performance enhancements of semiconductor devices.

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“…The power of this approach is not only on understanding the epitaxial growth processes but also on producing fundamental data such as surface phase diagrams as functions of growth conditions. Surface phase diagrams and elemental growth processes have been extensively investigated using similar approach for various semiconductors except InAs and InP such as GaAs [18,41,[103][104][105][106][107][108] and III-Nirides [7][8][9][109][110][111][112][113][114][115][116][117][118][119][120][121][122][123][124][125][126][127][128]. Figure 36 summarizes the calculated surface phase diagrams with different orientations for AlN and GaN under H-rich conditions during MOVPE growth.…”

Section: Discussionmentioning

confidence: 99%

“…In contrast with InAs/GaAs(111), there have been very few studies for the strain relaxation on the InAs WL. We have successfully investigated various semiconductor surface structures and the elemental growth processes on them using ab initio-based approach incorporating MBE growth conditions such as temperature T and beam equivalent pressure p [8,9,[31][32][33][34]. In this chapter, we systematically discuss the novel behavior in hetero-epitaxial growth of InAs on GaAs(111)A and GaAs(001) surfaces including adsorption/desorption behavior and strain relaxation during MBE growth.…”

Section: Hetero-epitaxial Growth Of Inas On Gaasmentioning

confidence: 99%

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Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth

Akiyama

2017

Crystals

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Recent progress in computational materials science in the area of semiconductor epitaxial growth is reviewed. Reliable prediction can now be made for a wide range of problems, such as surface reconstructions, adsorption-desorption behavior, and growth processes at realistic growth conditions, using our ab initio-based chemical potential approach incorporating temperature and beam equivalent pressure. Applications are examined by investigating the novel behavior during the hetero-epitaxial growth of InAs on GaAs including strain relaxation and resultant growth mode depending growth orientations such as (111)A and (001). Moreover, nanowire formation is also exemplified for adsorption-desorption behaviors of InP nanowire facets during selective-area growth. An overview of these issues is provided and the latest achievement are presented to illustrate the capability of the theoretical-computational approach by comparing experimental results. These successful applications lead to future prospects for the computational materials design in the fabrication of epitaxially grown semiconductor materials.

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Surface Stability and Growth Kinetics of Compound Semiconductors: An Ab Initio-Based Approach

Cited by 87 publications

References 145 publications

Structures and Polarity of III‐Nitrides: Phase Diagram Calculations Using Absolute Surface and Interface Energies

Structures and Polarity of III‐Nitrides: Phase Diagram Calculations Using Absolute Surface and Interface Energies

New approaches for calculating absolute surface energies of wurtzite (0001)/(0001¯): A study of ZnO and GaN

Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth

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