Theoretical prediction of the carrier mobilities for M2IIMIII-Cl-layered double hydroxides in three-dimensional directions

• Published in: Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2022-06, Vol.10 (25), p.9573-9585
• Main Authors: Si-Min, Xu, Yu-Quan, Zhu, Chen, Zi-Ru, Jiang-Rong, Yang, Chen, Xudong, Hong, Yan
• Format: Article
• Language: English
• Subjects: Carrier mobility; Crystals; Electronic devices; Field effect transistors; Functional materials; Hydroxides; Mathematical analysis; Physical properties; Potential theory; Semiconductor devices; Transistors
• ISSN: 2050-7526; 2050-7534
• DOI: 10.1039/d2tc00959e

In recent decades, layered double hydroxides (LDHs) have received much attention in the field of functional materials as a two-dimensional platform material due to their structural flexibility and versatility. The investigation of the fundamental physical properties of LDHs is of great importance for developing their new application scenarios. The carrier mobility is an essential parameter for photocatalysts, electronic devices like field-effect transistors, etc. Therefore we have calculated the carrier mobilities for a series of representative M2IIMIII-Cl-LDHs (MII = Mg, Ni, Zn; MIII = Fe, Ga) in the orthogonal x, y, and z directions. The carrier mobilities in the x and y directions are dealt with using deformation potential theory and those in the z direction are calculated with the Marcus theory. It is found that the carrier transportation is prohibited in the z direction for all the calculated M2IIMIII-Cl-LDHs while that in the x or y direction is feasible (up to 2.025 × 103 cm2 V−1 s−1 for carrier mobility). Given that the carrier mobilities of the calculated M2IIMIII-Cl-LDHs are moderate in the x or y direction but equal to 0 cm2 V−1 s−1 in the z direction, the calculated M2IIMIII-Cl-LDHs with anisotropic carrier mobilities may be suitable to be applied as a gate insulator in field-effect transistors.