Abstract A new carbon-based mono-layer atomic crystal, phagraphene, was proposed recently, which has received increasing attention. We here consider variations of edge chemistry for a phagraphene nanoribbon, and also explore to expand its functional properties, some typical nonmetallic atoms are used as ribbon-edge terminations. With these edge chemistry, the bandgap of ribbons may be nearly unchanged, increased, or decreased as compared with the bare-edge ribbon, and even a quasi-metal or metal arises, presenting rich and flexibly tunable electronic structures. For these features, new emerging hybridized state subbands upon edge terminations between two intrinsic subbands play an important role. In particular, by several types of termination atoms, ribbons exhibit significantly enhanced carrier mobility, and diverse edge terminations can effectively control the carrier mobility to a difference of three orders of magnitude, which can be used to explain the fact that the various measured mobility is quite different for the same nanomaterial when synthesized by different ways. Furthermore, the introduction of non-hydrogenation terminations can substantially improve the electronic transport features of ribbon, such as a appearance of impressive negative differential resistance phenomena. These studies suggest that resulting structures presented here might possess promising applications in future electronics.

中文翻译：

---

边缘化学控制对相石墨烯纳米带电子结构、载流子迁移率和器件性能的影响

摘要 最近提出了一种新的碳基单层原子晶体——相石墨烯，受到越来越多的关注。我们在这里考虑了 phagraphene 纳米带边缘化学的变化，并探索扩展其功能特性，一些典型的非金属原子被用作带边缘终止。通过这些边缘化学，与裸边带相比，带的带隙可能几乎没有变化、增加或减少，甚至出现准金属或金属，呈现出丰富且灵活可调的电子结构。对于这些特征，两个固有子带之间边缘终端上的新兴混合状态子带起着重要作用。特别是，通过几种类型的终止原子，带表现出显着增强的载流子迁移率，不同的边缘终端可以有效地将载流子迁移率控制在三个数量级的差异，这可以用来解释同一纳米材料通过不同方式合成时各种测量迁移率差异较大的事实。此外，非氢化终端的引入可以显着改善带的电子传输特性，例如令人印象深刻的负微分电阻现象的出现。这些研究表明，这里提出的结构可能在未来的电子产品中具有广阔的应用前景。非氢化终端的引入可以显着改善带的电子传输特性，例如令人印象深刻的负微分电阻现象的出现。这些研究表明，这里提出的结构可能在未来的电子产品中具有广阔的应用前景。非氢化终端的引入可以显着改善带的电子传输特性，例如令人印象深刻的负微分电阻现象的出现。这些研究表明，这里提出的结构可能在未来的电子产品中具有广阔的应用前景。