An efficient materials genome method to predict heterostructure interfaces

Liu, Po−Liang

doi:10.1016/j.mtcomm.2019.100866

Cited by 1 publication

(2 citation statements)

References 13 publications

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“…The interface energy of a heterojunction can be predicted by multiplying the number of interfacial bonds of each respective bond enthalpies per basal unit cell area. 35 The bond enthalpy represents the energy stored in the bonds between atoms. The bond enthalpies of interfacial bonding based on sequential bulk bonding configurations can be predicted by the number of atoms in a specific heterointerface.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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ε-Ga₂O₃Grown onc-Plane Sapphire by MOCVD with a Multistep Growth Process

Hsu

Lin

et al. 2022

Crystal Growth & Design

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Gallium oxide (Ga2O3) has especially become popular because of its established applications in semiconductors. Of five polymorphs, monoclinic β-Ga2O3 is the most thermodynamically stable phase. However, orthorhombic Ga2O3 (also known as ε-Ga2O3 or κ-Ga2O3) is gaining increasing interest due to its high lattice symmetry and peculiar ferroelectricity. Although the structural approach for estimating Ga2O3 has been studied both theoretically and experimentally, ε-Ga2O3 and κ-Ga2O3 are still confused. In this study, ε-Ga2O3 epilayers are grown on c-plane sapphire by metal–organic chemical vapor deposition with a multistep growth process. A thin annealed ε-Ga2O3 buffer layer is grown in the first step. The sequent growth steps with slow, fast, or combination of slow then fast growth rate significantly influence the quality of epilayers compared with that of directly grown Ga2O3. Through a detailed transmission electron microscopy (TEM) characterization of these Ga2O3 epilayers, the structural relationship between orthorhombic κ-Ga2O3 and hexagonal ε-Ga2O3 is elucidated. A series of first-principles density functional theory calculations are also carried out to confirm the argument.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…The interface energy of a heterojunction can be predicted by multiplying the number of interfacial bonds of each respective bond enthalpies per basal unit cell area . The bond enthalpy represents the energy stored in the bonds between atoms.…”

Section: Resultsmentioning

confidence: 99%