Wang Yi, Wu Yuqiang, Sun Mengtao
School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China.
Phys Chem Chem Phys. 2024 Aug 28;26(34):22518-22528. doi: 10.1039/d4cp01897d.
In this paper, the optical and electron transport properties of the two-dimensional (2D) van der Waals (vdW) niobium oxide dichloride (NbOCl) crystal with extremely high second-order nonlinear coefficients are investigated theoretically. We found that the strong absorption of NbOCl in the infrared region is caused by the indirect transition accompanied by phonons and confirmed that the interaction between layers is very weak. However, the study of electron transport properties shows that the interlayer interaction of NbOCl has a certain degree of influence on the scalability of electrical and optical properties. Because of the strong anisotropy of the NbOCl material, it will be a more optimized choice for constructing on-chip photoelectric or thermal devices in the Nb-Cl-Nb direction.
本文从理论上研究了具有极高二阶非线性系数的二维（2D）范德华（vdW）二氯氧化铌（NbOCl）晶体的光学和电子输运性质。我们发现，NbOCl在红外区域的强吸收是由伴随声子的间接跃迁引起的，并证实了层间相互作用非常弱。然而，电子输运性质的研究表明，NbOCl的层间相互作用对电学和光学性质的可扩展性有一定程度的影响。由于NbOCl材料具有很强的各向异性，在Nb-Cl-Nb方向上构建片上光电或热电器件将是一个更优化的选择。
