Advances in modeling semiconductor epitaxy: Contributions of growth orientation and surface reconstruction to InN metalorganic vapor phase epitaxy

Abstract

We propose a newly improved thermodynamic analysis method that incorporates surface energies. The new theoretical approach enables us to investigate the effects of the growth orientation and surface reconstruction. The obtained knowledge would be indispensable for examining the preferred growth conditions in terms of the contribution of the surface state. We applied the theoretical approach to study the growth processes of InN(0001) and by metalorganic vapor phase epitaxy. Calculation results reproduced the difference in optimum growth temperature. That is, we successfully developed a new theoretical approach that can predict growth processes on various growth surfaces.

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

“…The stable structures and polarity of interfaces are assessed by the absolute surface and interface energies. The approach to calculate absolute surface and interface energies ( γ surf and σ int , respectively) is based on an effective approach using a wedge shaped geometry . We employ the wedge cells with zinc blende structure consisting of 28 and 36 formula units to calculate the energy difference between passivated (111) and facets.…”

“…The absolute surface and interface energies for wurtzite structure is calculated by invoking the similarity between the polar (0001)/(000) surface in wurtzite structure and the (111)/ surface in zinc blende structure. Details of calculation procedure are described elsewhere . For the calculations of σ int , we adopt several models satisfying the charge neutrality at the interface in addition to the models for the ideal abrupt interfaces.…”

“…[9][10][11][12][13] In this study, we extend our approach to determine the polarity of III-nitrides using absolute surface and interface energies. [14][15][16][17] Our calculations are successfully applied to determine the stability and polarity of interfaces depending on the growth conditions such as temperature and pressure for polar AlN on 6H-SiC(0001) substrate as well as polarity inversion of GaN on N-polar AlN(000 1) substrate. The calculated phase diagram for AlN on Si-face SiC(0001) substrate under H-rich conditions reveals that there are four types of structures stabilized depending on temperature and Al pressure.…”

“…The approach to calculate absolute surface and interface energies (γ surf and σ int , respectively) is based on an effective approach using a wedge shaped geometry. [14][15][16][17] We employ the wedge cells with zinc blende structure consisting of 28 and 36 formula units to calculate the energy difference between passivated (111) and 1 1 1Þ ð facets. It should be noted that the effect of lattice strain on the absolute energy of passivated surfaces must be included due to the lattice mismatch between group-III nitrides and substrate.…”

Equilibrium Morphologies of Faceted GaN under the Metalorganic Vapor‐Phase Epitaxy Condition: Wulff Construction Using Absolute Surface Energies

“…However, these absolute surface energies do not incorporate the experimental conditions such as temperature and partial pressure of molecules supplied during epitaxial growth. To compare the theoretical results with experiments, an improved thermodynamic analysis that incorporates absolute surface energies of polar and semipolar planes on group‐III nitrides under the MOVPE condition has been carried out . According to thermodynamic analysis, it is possible to discuss the orientation dependence of driving force among various surface orientations during MOVPE.…”