Application of Car-Parrinello Molecular Dynamics to Ga-rich GaN Buffer Layer for Stress Relaxation in GaN Grown Layer

Zhi-yin Gan; Han Yan; Xiao-hui Song; Qiang Lv; Hui Cao; Jing-ping Xu; Sheng Liu

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Application of Car-Parrinello Molecular Dynamics to Ga-rich GaN Buffer Layer for Stress Relaxation in GaN Grown Layer

机译：Car-Parrinello分子动力学在富Ga GaN缓冲层中缓解GaN生长层应力中的应用

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An atomic scale modeling of nitrogen vacancies in Ga-rich gallium nitride (GaN) buffer layer was conducted by Car-Parrinello molecular dynamics (CPMD) method in the frame of density functional theory (DFT), and stress tensors in defective bulk gallium nitride were calculated. The results indicated that the gallium nitride buffer layer with lots of nitrogen vacancies facilitated stress relaxation and tensile stress reduction in epitaxy layer. The compressive stress in the gallium nitride buffer layer was increased with the decrease of the N/Ga ratio. The modeling of nitrogen vacancies in gallium nitride has provided some new insights into tensile stress reduction by Ga-rich gallium nitride buffer layer on atomic level.

机译：在密度泛函理论（DFT）的框架下，通过Car-Parrinello分子动力学（CPMD）方法对富含Ga的氮化镓（GaN）缓冲层中的氮空位进行了原子尺度的建模，缺陷氮化镓的应力张量为计算。结果表明，具有大量氮空位的氮化镓缓冲层有助于外延层的应力松弛和张应力的减小。随着N / Ga比的降低，氮化镓缓冲层中的压缩应力增加。氮化镓中氮空位的建模为原子级富Ga氮化镓缓冲层降低张应力提供了一些新见识。

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《International journal of nonlinear sciences and numerical simulation》 |2009年第5期|共6页
作者
Zhi-yin Gan; Han Yan; Xiao-hui Song; Qiang Lv; Hui Cao; Jing-ping Xu; Sheng Liu;
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正文语种 eng
中图分类数值分析;
关键词
CPMD; GaN buffer layer; Nitrogen vacancy; Stress relaxation;

机译：CPMD;GaN缓冲层;氮空位;应力松弛;

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专利

1. Application of Car-Parrinello Molecular Dynamics to Ga-rich GaN Buffer Layer for Stress Relaxation in GaN Grown Layer [J] . Zhi-yin Gan, Han Yan, Xiao-hui Song, International journal of nonlinear sciences and numerical simulation . 2009,第5期

机译：Car-Parrinello分子动力学在富Ga GaN缓冲层中缓解GaN生长层应力中的应用
2. Strain states of AlN/GaN-stress mitigating layer and their effect on GaN buffer layer grown by ammonia molecular beam epitaxy on 100-mm Si(111) [J] . Ravikiran L., Radhakrishnan K., Dharmarasu N., Journal of Applied Physics . 2013,第12期

机译：AlN / GaN应力缓解层的应变状态及其对100mm Si（111）上氨分子束外延生长的GaN缓冲层的影响
3. Strain states of AIN/GaN-stress mitigating layer and their effect on GaN buffer layer grown by ammonia molecular beam epitaxy on 100-mm Si(111) [J] . L. Ravikiran, K. Radhakrishnan, N. Dharmarasu, Journal of Applied Physics . 2013,第12期

机译：AIN / GaN应力缓解层的应变状态及其对100mm Si（111）上氨分子束外延生长的GaN缓冲层的影响
4. Influence of buffer layers on the structural properties of molecular beam epitaxy grown GaN layers [C] . V.Kirchner, R.Ebel, H.Heinke, Symposium L on nitrides and related wide band gap materials of the E-MRS conference . 1999

机译：缓冲层对分子束外延生长GaN层结构性质的影响
5. Stress and defect control by buffer layers in heteroepitaxial GaN thin films [D] . Kim, Yihwan 2000

机译：通过异质外延GaN薄膜中的缓冲层控制应力和缺陷
6. Ultralow threading dislocation density in GaN epilayer on near-strain-free GaN compliant buffer layer and its applications in hetero-epitaxial LEDs [O] . Huan-Yu Shih, Makoto Shiojiri, Ching-Hsiang Chen, -1

机译：接近无应变的GaN兼容缓冲层上GaN外延层中的超低穿线位错密度及其在异质外延LED中的应用
7. High-mobility GaN epilayer grown by RF plasma-assisted molecular beam epitaxy on intermediate-temperature GaN buffer layer [O] . Fong WK, Zhu CF, Leung BH, 2001

机译：RF等离子体辅助分子束外延在中温GaN缓冲层上生长的高迁移率GaN外延层

Application of Car-Parrinello Molecular Dynamics to Ga-rich GaN Buffer Layer for Stress Relaxation in GaN Grown Layer

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