Systematic investigation of the mechanical, electronic, and interfacial properties of high mobility monolayer InAs from first-principles calculations.

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 2 ) material. The results show that 2D InAsH 2 with excellent stability has a suitable logic device band gap (1.59 eV) comparable to silicon (1.14 eV) and 2D MoS 2 (1.80 eV), and the electron carrier mobility of ML InAsH 2 (490 cm 2 V -1 s -1 ) is twice as large as that of 2D MoS 2 (200 cm 2 V -1 s -1 ). 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 Ti 2 C 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.