Long-Range Orbital Hybridization in Remote Epitaxy: The Nucleation Mechanism of GaN on Different Substrates via Single-Layer Graphene,ACS Applied Materials & Interfaces

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Long-Range Orbital Hybridization in Remote Epitaxy: The Nucleation Mechanism of GaN on Different Substrates via Single-Layer Graphene
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2022-01-03 , DOI: 10.1021/acsami.1c18926
Yipu Qu ₁ , Yu Xu _{1,

2} , Bing Cao _{3,

4} , Yuning Wang ₁ , Jianfeng Wang _{1,

2} , Lin Shi ₅ , Ke Xu _{1,

2}

Affiliation

Remote epitaxy is a very promising technique for the preparation of single-crystal thin films of flexibly transferred III–V group semiconductors. However, the epilayer nucleation mechanism of remote epitaxy and the epilayer–substrate interface interactions on both sides of graphene are not well-understood. In this study, remote homo- and heteroepitaxy of GaN nucleation layers (NLs) were performed by metal organic chemical vapor deposition on GaN, sapphire (Al₂O₃), and AlN substrates with transferred single-layer graphene, respectively. The results show that the interface damage of SLG/GaN at high temperature is difficult for us to achieve the remote homoepitaxy of GaN. Therefore, we explored the nucleation mechanism of remote heteroepitaxy of GaN on SLG/Al₂O₃ and SLG/AlN substrates. Nucleation density, surface coverage, diffusion coefficient, and scaled nucleation density were used to quantify the differences in nucleation information of GaN grown on different polar substrates. Using high-resolution X-ray diffraction and high-resolution transmission electron microscopy analysis, we revealed the interfacial orientation relationship and atomic arrangement distribution between the GaN NLs and substrates on both sides of the SLG. The electrostatic potential effect and adsorption ability of the substrates were further investigated by first-principles calculations based on density functional theory, revealing the principle that the substrate polarity affects the atomic nucleation density. The partial density of states shows that there is long-range orbital hybridization of the electronic states of the substrate and adsorbed atoms in remote epitaxy, and the crystal properties of the substrate play an important role in the in-plane orientation relationship of the NL and substrate across the SLG. The abovementioned results reveal the nature of remote epitaxy and broaden the perspective for the rapid and large-area preparation of single-crystal GaN films.

中文翻译：

远程外延中的长程轨道杂化：GaN在不同衬底上通过单层石墨烯的成核机制

远程外延是制备柔性转移 III-V 族半导体单晶薄膜的一种非常有前景的技术。然而，远程外延的外延层成核机制以及石墨烯两侧的外延层-基板界面相互作用尚不清楚。在这项研究中，通过金属有机化学气相沉积在 GaN、蓝宝石 (Al ₂ O ₃ ) 和具有转移单层石墨烯的 AlN 衬底上分别进行 GaN 成核层 (NL) 的远程同质和异质外延。结果表明，高温下SLG/GaN的界面损伤难以实现GaN的远程同质外延。因此，我们探索了GaN在SLG/Al ₂ O上远程异质外延的成核机制。₃和 SLG/AlN 基板。成核密度、表面覆盖率、扩散系数和成核密度用于量化在不同极性衬底上生长的 GaN 成核信息的差异。使用高分辨率 X 射线衍射和高分辨率透射电子显微镜分析，我们揭示了 GaN NL 与 SLG 两侧基板之间的界面取向关系和原子排列分布。基于密度泛函理论的第一性原理计算进一步研究了基板的静电势效应和吸附能力，揭示了基板极性影响原子成核密度的原理。部分态密度表明衬底的电子态与远程外延中的吸附原子存在长程轨道杂化，衬底的晶体性质对NL的面内取向关系和跨 SLG 的基板。上述结果揭示了远程外延的性质，拓宽了单晶 GaN 薄膜的快速、大面积制备的前景。

更新日期：2022-01-12

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