RESEARCH ARTICLE

Electronic properties and quantum transport behavior of twisted γ-graphdiyne/graphene

¹ Academy for Advanced Interdisciplinary Science and Technology, Key Laboratory of Advanced Materials and Devices for Post-Moore Chips, Ministry of Education, State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
² School of Materials Science and Engineering, Beijing Key Laboratory for Advanced Energy Materials and Technologies, University of Science and Technology Beijing, Beijing 100083, China

^* Corresponding authors (emails: zhuokang@ustb.edu.cn (Zhuo Kang); yuezhang@ustb.edu.cn (Yue Zhang))

Received: 1 August 2025
Revised: 26 August 2025
Accepted: 29 August 2025

Abstract

Van der Waals heterostructures are acknowledged as a decent platform for electronic and optoelectronic applications owing to their atomically flat interfaces, unprecedented flexibility and unique physical characteristics. A twist angle between neighboring layers of two-dimensional materials renders with an additional mediator for flexible modulation of interlayer coupling and electrical structure. In this work, the carrier transport behavior of twisted moiré superlattices based on γ-graphdiyne, which is represented as the emerging category of carbon material family, is theoretically investigated for the first time. By probing a sequence of twisted γ-graphdiyne/graphene moiré superlattices, the sp-C is figured out to play a dominant role in manipulating the distribution of electron localization in the moiré system. The line and ring regions are identified as the primary geometric contributors to the density of states near the Fermi level in twisted γ-graphdiyne/graphene moiré superlattices. This twist engineering also enables to expedite quantum transport of γ-graphdiyne/graphene heterostructures according to the nonequilibrium Green’s function. This work unambiguously decodes the twist angle dependence of interlayer coupling for γ-graphdiyne/graphene heterobilayers and highlights the considerable enhancement of transport performance subtly triggered by a small twist angle (1°), benefiting a more in-depth understanding and rational design of emerging graphyne-based quantum devices.