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First-principles studies of electric field effects on the electronic structure of trilayer graphene

Yun-Peng Wang, Xiang-Guo Li, James N. Fry, Hai-Ping Cheng
2016 Physical review B  
A gate electric field is a powerful way to manipulate the physical properties of nano-junctions made of two-dimensional crystals. To simulate field effects on the electronic structure of trilayer graphene, we used density functional theory in combination with the effective screening medium method, which enables us to understand the field-dependent layer-layer interactions and the fundamental physics underlying band gap variations and the resulting band modifications. Two different graphene
more » ... erent graphene stacking orders, Bernal (or ABC) and rhombohedral (or ABA) were considered. In addition to confirming the experimentally observed band gap opening in ABC-stacked and the band overlap in ABA-stacked trilayer systems, our results reveal rich physics in these fascinating systems, where layer-layer couplings are present but some characteristics features of single-layer graphene are partially preserved. For ABC stacking, the electric-field-induced band gap size can be tuned by charge doping, while for ABA band the tunable quantity is the band overlap. Our calculations show that the electronic structures of the two stacking orders respond very differently to charge doping. We find that in the ABA stacking hole doping can reopen a band gap in the band-overlapping region, a phenomenon distinctly different from electron doping. The physical origins of the observed behaviors were fully analyzed, and we conclude that the dual-gate configuration greatly enhances the tunability of the trilayer systems.
doi:10.1103/physrevb.94.165428 fatcat:7zfvb7tvpbdifpg6ctbi3lyukq