Yu Wenjing, Li Jingzhen, Wu Yi, Lu Jing, Zhang Yongzhe
Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China.
Key Laboratory of Optoelectronics Technology of Education Ministry of China, Faculty of Information Technology, Beijing University of Technology, Beijing 100124, China.
Phys Chem Chem Phys. 2023 Apr 12;25(15):10769-10777. doi: 10.1039/d2cp05916a.
Due to the excellent electrostatic control, high mobility, large specific surface area, and suitable direct energy gap of two-dimensional (2D) indium arsenide (InAs), it is regarded as one of the most promising alternative channel materials for next-generation electronic and optoelectronic devices. Recently, 2D semiconducting InAs has been successfully prepared. Based on first-principles calculations, we calculate the mechanical, electronic, and interfacial properties of monolayer (ML) fully-hydrogen-passivated InAs (InAsH) material. The results show that 2D InAsH with excellent stability has a suitable logic device band gap (1.59 eV) comparable to silicon (1.14 eV) and 2D MoS (1.80 eV), and the electron carrier mobility of ML InAsH (490 cm V s) is twice as large as that of 2D MoS (200 cm V s). In addition, we study the electronic structure of the interfacial contact characteristics of ML half-hydrogen-passivated InAs (InAsH) with seven bulk metals (Ag, Au, Cu, Al, Ni, Pd, Pt) and two 2D metals (ML TiC and ML graphene). 2D InAs was metallized after contact with the seven bulk metals and two 2D metals. Based on the above, we insert 2D boron nitride (BN) between ML InAsH and the seven low/high-power function bulk metals to eliminate the interfacial states. Remarkably, the semiconducting properties of 2D InAs with Pd and Pt electrodes are recovered, and 2D InAs achieves p-type ohmic contact with the Pt electrode, which facilitates high on-current and high-frequency operation of the transistor. Hence, this work provides systematic theoretical guidance for the design of next-generation electronic devices.
由于二维（2D）砷化铟（InAs）具有出色的静电控制能力、高迁移率、大比表面积以及合适的直接能隙，它被视为下一代电子和光电器件最有前景的替代沟道材料之一。最近，二维半导体InAs已成功制备。基于第一性原理计算，我们计算了单层（ML）全氢钝化InAs（InAsH）材料的力学、电子和界面性质。结果表明，具有出色稳定性的二维InAsH具有与硅（1.14 eV）和二维MoS（1.80 eV）相当的合适逻辑器件带隙（1.59 eV），并且ML InAsH的电子载流子迁移率（490 cm² V⁻¹ s⁻¹）是二维MoS（200 cm² V⁻¹ s⁻¹）的两倍。此外，我们研究了ML半氢钝化InAs（InAsH）与七种体金属（Ag、Au、Cu、Al、Ni、Pd、Pt）和两种二维金属（ML TiC和ML石墨烯）的界面接触特性的电子结构。二维InAs与七种体金属和两种二维金属接触后会发生金属化。基于上述情况，我们在ML InAsH和七种低/高功率功能体金属之间插入二维氮化硼（BN）以消除界面态。值得注意的是，具有Pd和Pt电极的二维InAs的半导体特性得以恢复，并且二维InAs与Pt电极实现了p型欧姆接触，这有利于晶体管的高导通电流和高频操作。因此，这项工作为下一代电子器件的设计提供了系统的理论指导。
