The site effects of B or N doping on I-V characteristics of a single pyrene molecular device

Abstract

Using the non-equilibrium Green’s function method combined with the density functional theory, the electronic transport properties of boron (B) or nitrogen (N) doped pyrene molecular devices are investigated. The results show that effects of B or N doping on I-V characteristics of a single pyrene molecular device are not constant and can be changed by varying doped sites. More importantly, significant negative differential resistance (NDR) behaviors are found in B-doped pyrene molecular devices. The peak-to-valley ratio which is a typical character of NDR behavior is also sensitive to the B doped site.