Electronic structure and transport properties of highly defective two-dimensional （2D） sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing ...Electronic structure and transport properties of highly defective two-dimensional （2D） sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing a considerable amount of defects. Then, a tight-binding Hamiltonian validated by ab initio calculations is constructed in order to compute quantum transport within a real-space order-N Kubo-Greenwood approach. In contrast to pristine graphene, the highly defective sp2 carbon sheets exhibit a high density of states at the charge neutrality point raising challenging questions concerning the electronic transport of associated charge carriers. The analysis of the electronic wavepacket dynamics actually reveals extremely strong multiple scattering effects giving rise to mean free paths as low as 1 nm and localization phenomena. Consequently, highly defective graphene is envisioned as a remarkable prototype of 2D Anderson insulating materials.展开更多
文摘Electronic structure and transport properties of highly defective two-dimensional （2D） sp2 graphene are investigated theoretically. Classical molecular dynamics are used to generate large graphene planes containing a considerable amount of defects. Then, a tight-binding Hamiltonian validated by ab initio calculations is constructed in order to compute quantum transport within a real-space order-N Kubo-Greenwood approach. In contrast to pristine graphene, the highly defective sp2 carbon sheets exhibit a high density of states at the charge neutrality point raising challenging questions concerning the electronic transport of associated charge carriers. The analysis of the electronic wavepacket dynamics actually reveals extremely strong multiple scattering effects giving rise to mean free paths as low as 1 nm and localization phenomena. Consequently, highly defective graphene is envisioned as a remarkable prototype of 2D Anderson insulating materials.
