Preferred orientation at the Al/graphene interface: First-principles calculations and experimental observation
Preferred orientation at the Al/graphene interface: First-principles calculations and experimental observation
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DOI：
10.1016/j.jallcom.2021.163304
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发表时间：
2021-12
影响因子：
6.2
通讯作者：
Yufei Wang;Min Li;Peng Peng-Peng;Haiyan Gao;Jun Wang;Bao-de Sun
中科院分区：
文献类型：
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作者：
Yufei Wang;Min Li;Peng Peng-Peng;Haiyan Gao;Jun Wang;Bao-de Sun
通过第一性原理计算和高分辨透射电子显微镜（HRTEM）研究了Al/石墨烯界面的取向关系。计算首次揭示了Al（211）/石墨烯（0001）的择优取向。Al（211）/graphene（0001）的界面能远低于已发表的Al（111）/graphene（0001）、Al（110）/graphene（0001）和Al（100）/graphene（0001）的界面能，这通过对graphene（0001）//Al（21 μ 1）取向的HRTEM观察得到证实。进一步的计算表明，在Al（211）/石墨烯（0001）中，Al片晶的晶面间距增大，石墨烯与Al片晶之间的夹角与高分辨透射电镜的研究结果吻合得很好。Al（211）/石墨烯（0001）界面最稳定的发现为Al/石墨烯界面的研究提供了新的思路。
Orientation relationship at the Al/graphene interface was investigated through first-principles calculations and high-resolution transmission electron microscope (HRTEM). Calculations revealed the preferred orientation of Al (211)/graphene (0001) for the first time. Interface energy of Al (211)/graphene (0001) was much lower than that of published Al (111)/graphene (0001), Al (110)/graphene (0001) and Al (100)/graphene (0001), which was confirmed by HRTEM observation on the orientation of graphene (0001)//Al (2 1 ̅ 1). Further calculations revealed that interplanar spacing of Al slabs increased in Al (211)/graphene (0001) and calculation angle between graphene and Al slabs was in excellent agreement with HRTEM investigations. The findings of most stable Al (211)/graphene (0001) interface threw new lights for researches on Al/graphene interface.