Diamond is considered the most promising next-generation semiconductor material due to its excellent physical characteristics. It has been more than three decades since the discovery of a special structure named n-diamond. However, despite extensive efforts, its crystallographic structure and properties are still unclear. Here, we show that subdisordered structures in diamond provide an explanation for the structural feature of n-diamond. Monocrystalline diamond with subdisordered structures is synthesized via the chemical vapor deposition method. Atomic-resolution scanning transmission electron microscopy characterizations combined with the picometer-precision peak finder technology and diffraction simulations reveal that picometer-scale shifts of atoms within cells of diamond govern the subdisordered structures. First-principles calculations indicate that the bandgap of diamond decreases rapidly with increasing shifting distance, in accordance with experimental results. These findings clarify the crystallographic structure and electronic properties of n-diamond and provide new insights into the bandgap adjustment in diamond.

中文翻译：

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皮米级原子位移控制钻石中的亚无序结构

金刚石由于其优异的物理特性被认为是最有前途的下一代半导体材料。自从发现一种名为n-金刚石的特殊结构以来，已经过去三十多年了。然而，尽管进行了大量的努力，其晶体结构和性质仍然不清楚。在这里，我们证明金刚石中的亚无序结构为 n 金刚石的结构特征提供了解释。通过化学气相沉积法合成具有亚无序结构的单晶金刚石。原子分辨率扫描透射电子显微镜表征结合皮米精度寻峰技术和衍射模拟表明，金刚石晶胞内原子的皮米级位移控制着亚无序结构。根据实验结果，第一性原理计算表明，金刚石的带隙随着移动距离的增加而迅速减小。这些发现阐明了正金刚石的晶体结构和电子特性，并为金刚石的带隙调整提供了新的见解。