Structural, electronic and energetic properties of GaN[0 0 0 1]/Ga2O3[1 0 0] heterojunctions: A first-principles density functional theory study

Liu, Po−Liang; Siao, Yu-Jin; Wu, Yen-Ting; Wang, Chih-Hao; Chen, Chien-Shun

doi:10.1016/j.scriptamat.2011.05.028

Cited by 6 publications

(2 citation statements)

References 19 publications

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“…The method and framework is based on modified NEGF formulation reported in the work of Samvedi and Tomar [21,22] recently. Trivedi et al [23], Tolle et al [24], and Liu et al [25] have earlier performed ab initio calculations to elucidate the crystallographic and thermodynamic properties of the ZrB 2 -SiC interface structure. They studied the interface energy of the SiC[111]-ZrB 2 [0001] system in detail using standard GGA-based density functional theory (DFT) and found it to be the most stable of the different combination of SiC-ZrB 2 interfaces studied.…”

Section: Methods and Frameworkmentioning

confidence: 99%

First Principles Calculations of Interfaces in Ultra High Temperature Ceramics

Tomar

2014

Advances in Science and Technology

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This work focuses on understanding the influence of temperature on correlations between thermal conduction and mechanical strength in material interfaces including a high temperature material interface. Analyses examine single crystal ZrB2, single crystal SiC, and a <0001>-<111> ZrB2-SiC interface using a framework based on Car Parrinello molecular dynamics (CPMD)ab-initiosimulation method from 500 K to 2500 K. Analyses indicate that the strength reduction with increase in temperature is strongly correlated to phonon and electron thermal diffusivity change. With increase in temperature, phonon thermal diffusivity increases in the case of ZrB2 and reduces in the cases of SiC as well as the interface. Electron contribution to thermal diffusivity increases with temperature increase in the case of interface. Examination of change in thermal properties at different mechanical strain levels reveals that the mechanisms of strength and thermal property change with increase in temperature may be similar to the mechanisms responsible for property change with change in applied strain.

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Section: Methods and Frameworkmentioning

confidence: 99%

First Principles Calculations of Interfaces in Ultra High Temperature Ceramics

Tomar

2014

Advances in Science and Technology

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“…Previous efforts to grow GaN on a -plane β-Ga 2 O 3 may be insufficient since the crystalline quality is inadequate to achieve the high-performance devices [88,89,104,105,111,112]. In addition, due to the strong cleavage properties of a -plane β-Ga 2 O 3 , GaN epilayer will be easily separated from β-Ga 2 O 3 and thus complicate the process of dicing.…”

Section: Epitaxy Of Gan On β-Ga2o3mentioning

confidence: 99%

Epitaxy of III-Nitrides on β-Ga2O3 and Its Vertical Structure LEDs

Zhang

Rong

et al. 2019

Micromachines

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β-Ga2O3, characterized with high n-type conductivity, little lattice mismatch with III-Nitrides, high transparency (>80%) in blue, and UVA (400–320 nm) as well as UVB (320–280 nm) regions, has great potential as the substrate for vertical structure blue and especially ultra violet LEDs (light emitting diodes). Large efforts have been made to improve the quality of III-Nitrides epilayers on β-Ga2O3. Furthermore, the fabrication of vertical blue LEDs has been preliminarily realized with the best result that output power reaches to 4.82 W (under a current of 10 A) and internal quantum efficiency (IQE) exceeds 78% by different groups, respectively, while there is nearly no demonstration of UV-LEDs on β-Ga2O3. In this review, with the perspective from materials to devices, we first describe the basic properties, growth method, as well as doping of β-Ga2O3, then introduce in detail the progress in growth of GaN on (1 0 0) and (−2 0 1) β-Ga2O3, followed by the epitaxy of AlGaN on gallium oxide. Finally, the advances in fabrication and performance of vertical structure LED (VLED) are presented.

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An efficient materials genome method to predict heterostructure interfaces

Liu

2020

Materials Today Communications

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Structural, electronic and energetic properties of GaN[0 0 0 1]/Ga2O3[1 0 0] heterojunctions: A first-principles density functional theory study

Cited by 6 publications

References 19 publications

First Principles Calculations of Interfaces in Ultra High Temperature Ceramics

First Principles Calculations of Interfaces in Ultra High Temperature Ceramics

Epitaxy of III-Nitrides on β-Ga2O3 and Its Vertical Structure LEDs

An efficient materials genome method to predict heterostructure interfaces

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