▎ 摘　　要

Vertical heterostructures of two-dimensional (2D) materials are excellent candidates for designing next-generation electronic devices with superior performance. By using both ab initio electronic calculations and quantum transport simulations, we investigated the electronic and transport properties of InAs/graphene heterostructure. The results reveal that electrons and holes accumulate at different layers after the adsorption of InAs layer, forming the built-in electronic field at the interface. The electrostatic potential energy of InAs layer is higher than that of graphene, and it favors more electrons transferring from InAs to graphene layer. Comparing the comment methods by introducing impurity and carriers' injection, rectifying and negative differential resistance behaviors can also be realized by the combined effects of electron-hole distribution, interfacial hybridization, and contact barrier in InAs/graphene heterostructure device. It shows that the rectifying ration gradually increases with bias voltage, and the negative differential resistance effect happens at either positive or at negative bias voltage regions. Electrostatic potential distribution and contact barrier play important roles in determining transport properties. Increasing interfacial hybridization is helpful for transmission enhancement in the weak interlayer interaction van der Waals heterostructure.