论文标题
二维富勒烯网络的平坦电子带结构以及各向异性光学，机械和热电特性
Flat electronic band structure and anisotropic optical, mechanical, and thermoelectric properties of two-dimensional fullerene networks
论文作者
论文摘要
像富勒烯这样的纳米簇是建立有趣的二维拓扑结构的单位，这是巨大的挑战。在这里，我们提出了三个桥接的富勒烯单层，并全面研究了新型的富勒烯单层，作为合成的实验性Zheng等人，[Nature 606，507-50（2022）]，通过最先进的第一原理计算。 Our results show that alpha-C60-2D has a direct bandgap of 1.49 eV owing to a flat conduction band bottom close to the experimental value, the optical linear dichroism with strong absorption in long-wave ultraviolet region, a small anisotropic Youngs modulus, the large hole mobility, and the ultrahigh Seebeck coefficient at middle low temperatures.此外，发现li离子很容易沿着alpha-c60-2d的x路径迁移。据揭示，α-C60-2D的各向异性光学，机械，电气和热电性能来自C60簇之间的不对称桥接布置。我们的研究承诺单层富勒烯网络在不同领域的潜在应用。
Nanoclusters like fullerenes as the unit to build intriguing two-dimensional topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer as synthesized experimentally Zheng et al.,[Nature 606, 507-510 (2022)] by state of the art first principles calculations. Our results show that alpha-C60-2D has a direct bandgap of 1.49 eV owing to a flat conduction band bottom close to the experimental value, the optical linear dichroism with strong absorption in long-wave ultraviolet region, a small anisotropic Youngs modulus, the large hole mobility, and the ultrahigh Seebeck coefficient at middle low temperatures. Moreover, Li ions are found to migrate easily along the X path in alpha-C60-2D. It is unveiled that the anisotropic optical, mechanical, electrical, and thermoelectric properties of alpha-C60-2D originate from the asymmetric bridging arrangements between C60 clusters. Our study promises potential applications of monolayer fullerene networks in diverse fields.
