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Author:

Liu, Zhun (Liu, Zhun.) | Wang, Ru-Zhi (Wang, Ru-Zhi.) (Scholars:王如志) | Zapol, Peter (Zapol, Peter.)

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Scopus SCIE

Abstract:

Elucidation of homoepitaxial growth mechanisms on vicinal non-polar surfaces of GaN is highly important for gaining an understanding of and control thin film surface morphology and properties. Using first-principles calculations, we study the step-flow growth in m-plane GaN based on atomic row nucleation and kink propagation kinetics. Ga-N dimer adsorption onto the m-plane is energetically more favorable than that of Ga and N isolated adatoms. Therefore, we have treated the dimers as the dominant growth species attached to the step edges. By calculating the free energies of sequentially attached Ga-N dimers, we have elucidated that the a-step edge kink growth proceeds by parallel attachment rather than by across the step edge approach. We found a series of favorable configurations of kink propagation and calculated the free energy and nucleation barriers for kink evolution on five types of step edges (a, +c, -c, +a +c, and -a -c). By changing the chemical potential mu(Ga) and the excess chemical potential Delta mu, the growth velocities at the five types of edges are controlled by the corresponding kink pair nucleation barrier E* in their free energy profiles. To explore the kink-flow growth instability observed at different Ga/N flux ratios, calculations of kink pairs on the incompact -c and +c-step edges are further performed to study their formation energies. Variations of these step edge morphologies with a tuned chemical environment are consistent with previous experimental observations, including stable diagonal +/- a +/- c-direction steps. Our work provides a first-principles approach to explore step growth and surface morphology of the vicinal m-plane GaN, which is applicable to analyze and control the step-flow growth of other binary thin films.

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Author Community:

  • [ 1 ] [Liu, Zhun]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Zapol, Peter]Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Argonne, IL 60439 USA

Reprint Author's Address:

  • 王如志

    [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China;;[Zapol, Peter]Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Argonne, IL 60439 USA

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Source :

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN: 1463-9076

Year: 2016

Issue: 42

Volume: 18

Page: 29239-29248

3 . 3 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:221

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 3

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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