Fundamental properties of GaN(0001) films grown directly on Gd_2O_3(0001) platforms: ab initio structural simulations

Kuo-Cheng Liao; Yu-Hsien Wang; Po-Liang Liu; Huan-Chen Wang

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Fundamental properties of GaN(0001) films grown directly on Gd_2O_3(0001) platforms: ab initio structural simulations

机译：在Gd_2O_3（0001）平台上直接生长的GaN（0001）薄膜的基本特性：从头开始进行结构模拟

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摘要

We present first-principles calculations to study the heterojunction between a wurtzite GaN(0001) film and a hexagonal Gd_2O_3(0001) substrate. We report that the most favorable Gd_2O_3(0001) surface is O terminated. Using the work of adhesion of isolated GaN and Gd_2O_3 slabs, our calculated interface energies suggest that the graphiticlike GaN films are fully relaxed at Gd_2O_3(0001) platforms, thereby leading to Ga-polarity in the GaN(0001) epitaxial film. Our findings agree with previously reported results.

机译：我们提出了第一性原理计算，以研究纤锌矿型GaN（0001）薄膜与六角形Gd_2O_3（0001）衬底之间的异质结。我们报告说，最有利的Gd_2O_3（0001）表面是O终止的。利用隔离的GaN和Gd_2O_3平板的粘附作用，我们计算出的界面能表明，类石墨GaN膜在Gd_2O_3（0001）平台上完全弛豫，从而导致GaN（0001）外延膜具有Ga极性。我们的发现与先前报道的结果一致。

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来源
《Optical and quantum electronics》 |2016年第3期|198.1-198.8|共8页
作者
Kuo-Cheng Liao; Yu-Hsien Wang; Po-Liang Liu; Huan-Chen Wang;
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作者单位

Institute of Precision Engineering, National Chung Hsing University (NCHU), Taichung 402, Taiwan;

Institute of Precision Engineering, National Chung Hsing University (NCHU), Taichung 402, Taiwan;

Institute of Precision Engineering, National Chung Hsing University (NCHU), Taichung 402, Taiwan;

Institute of Precision Engineering, National Chung Hsing University (NCHU), Taichung 402, Taiwan;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
GaN; Gd_2O_3; Interface; Polarity; First-principles calculations;

机译：氮化镓;Gd_2O_3;接口;极性;第一性原理计算;

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1. Structural characteristics of nanometer thick Gd_2O_3 films grown on GaN (0001) [J] . Chang W.H., Chang P., Lai T.Y., Crystal growth & design . 2010,第12期

机译：在GaN上生长的纳米Gd_2O_3纳米薄膜的结构特征（0001）
2. Comparisons of structural and optical properties of ZnO films grown on (0001) sapphire and GaN/(0001) sapphire template by atmospheric-pressure MOCVD [J] . Jiangnan Dai, Hechu Liu, Wenqing Fang, Materials Science and Engineering. B, Solid-State Materials for Advanced Technology . 2006,第2a3期

机译：大气压MOCVD法在（0001）蓝宝石和GaN /（0001）蓝宝石模板上生长的ZnO薄膜的结构和光学性质的比较
3. Influence of GaN/AlGaN/GaN (0001) and Si (100) substrates on structural properties of extremely thin MoS2 films grown by pulsed laser deposition [J] . Chromik S., Sojkova M., Vretenar V., Applied Surface Science . 2017,第Feba15期

机译：GaN / AlGaN / GaN（0001）和Si（100）衬底对通过脉冲激光沉积生长的极薄MoS2薄膜的结构性能的影响
4. Fundamental properties of GaN(0001) films grown directly on Gd2O3(0001) platforms: Ab initio structural simulations [C] . Liao Kuo-Cheng, Liu Po-Liang, Wang Huan-Chen, International Conference on Numerical Simulation of Optoelectronic Devices . 2015

机译：在Gd 2 O 3 （0001）平台上直接生长的GaN（0001）薄膜的基本性能：从头算结构模拟
5. Determination via luminescence spectroscopy and x-ray diffraction of the strain and composition of GaN and Al(x)Ga(1-x)N thin films grown on 6H-SiC(0001) substrates. [D] . Perry, William George. 1997

机译：通过发光光谱和X射线衍射测定在6H-SiC（0001）衬底上生长的GaN和Al（x）Ga（1-x）N薄膜的应变和组成。
6. Unveiling structural chemical and magnetic interfacial peculiarities in ε-Fe2O3/GaN (0001) epitaxial films [O] . Victor Ukleev, Sergey Suturin, Taro Nakajima, -1

机译：揭示ε-Fe2O3/ GaN（0001）外延膜的结构化学和磁性界面特性
7. Structural Properties of GaN Films Grown by Molecular Beam Epitaxy on Singular and Vicinal 6H-SiC(0001) [O] . Lee, C. D., Feenstra, Randall M., Shigiltchoff, O., 2001

机译：分子束外延在奇异的6H-SiC（0001）上生长的GaN薄膜的结构特性

Fundamental properties of GaN(0001) films grown directly on Gd_2O_3(0001) platforms: ab initio structural simulations

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