Luo Kan, Zha Xian-Hu, Zhou Yuhong, Guo Zhansheng, Lin Cheng-Te, Huang Qing, Zhou Shenghu, Zhang Ruifeng, Du Shiyu
School of Chemical Engineering, East China University of Science and Technology Shanghai China
Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences Ningbo Zhejiang China
RSC Adv. 2018 Jun 19;8(40):22452-22459. doi: 10.1039/c8ra03424a.
The two-dimensional materials MXenes have recently attracted interest for their excellent performance from diverse perspectives indicated by experiments and theoretical calculations. For the application of MXenes in electronic devices, the exploration of semiconducting MXenes arouses particular interest. In this work, despite the metallic properties of ScCF and ScNF, we find that Sc(CN)F is a semiconductor with an indirect band gap of 1.18 eV, which is an expansion of the semiconducting family members of MXene. Using first-principles calculations, the electrical and thermal properties of the semiconducting Sc(CN)F MXene are studied. The electron mobilities are determined to possess strong anisotropy, while the hole mobilities show isotropy, 1.348 × 10 cm V s along , 0.319 × 10 cm V s along the directions for electron mobilities, and 0.517 × 10 cm V s along , 0.540 × 10 cm V s along the directions for hole mobilities. The room-temperature thermal conductivity along the → direction is determined to be 123-283 W m K with a flake length of 1-100 μm. Besides, Sc(CN)F presents a relatively high specific heat of 547 J kg K and a low thermal expansion coefficient of 8.703 × 10 K. Our findings suggest that the Sc(CN)F MXene might be a candidate material in the design and application of 2D nanoelectronic devices.
二维材料MXenes最近因其在实验和理论计算中所表明的多方面优异性能而备受关注。对于MXenes在电子器件中的应用，对半导体MXenes的探索引起了特别的兴趣。在这项工作中，尽管ScCF和ScNF具有金属特性，但我们发现Sc(CN)F是一种间接带隙为1.18 eV的半导体，这是MXene半导体家族成员的一次扩展。利用第一性原理计算，研究了半导体Sc(CN)F MXene的电学和热学性质。确定电子迁移率具有很强的各向异性，而空穴迁移率表现出各向同性，电子迁移率沿方向为1.348×10 cm² V⁻¹ s⁻¹，沿方向为0.319×10 cm² V⁻¹ s⁻¹，空穴迁移率沿方向为0.517×10 cm² V⁻¹ s⁻¹，沿方向为0.540×10 cm² V⁻¹ s⁻¹。对于长度为1 - 100 μm的薄片，沿→方向的室温热导率确定为123 - 283 W m⁻¹ K。此外，Sc(CN)F具有相对较高的比热547 J kg⁻¹ K和较低的热膨胀系数8.703×10⁻⁶ K⁻¹。我们的研究结果表明，Sc(CN)F MXene可能是二维纳米电子器件设计和应用中的候选材料。
