Doping induced diode behavior with large rectifying ratio in graphyne nanoribbons device

By applying nonequilibrium Green's functions (NEGF) in combination with density functional theory (DFT), the electronic transport properties of α-armchair graphyne nanoribbons (α-AGyNR) device are investigated, in which the left electrode is doped by Boron (B) atoms and the right electrode is doped by Nitrogen (N) atoms. B and N doping atoms that are substituted in SP and SP2 sites result in four devices named as A (sp-sp), B (sp2-sp2), C (sp2-sp) and D (sp-sp2). The current-voltage characteristics of these systems reveal that the proposed devices have a striking nonlinear feature that leads to formation of a p-n junction which results rectifying behavior. The results show that the rectification characteristics are strongly dependent on the site of doping atoms. In A and D devices the rectification ratio (RR) can reach to 103 in the bias region from 0.2 V to 0.6 V while in B and C devices the RR can be enlarged to 104 in the same bias region. Unlike the most of the previous proposed molecular rectifiers that are vertical hetero structures, the proposed rectifier in this work is in-plane or two dimensional structures. The results provide a new insight and a novel effective pathway for developing applicable high-performance Graphyne-based rectifiers.