Abstract
A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green’s function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias.
Highlights
Boron nitride counterparts, the analogy has been confirmed from cage molecules to elongated nanotubes, as well as further to their 2D sheets[1,2,27,28,29,30,31]
For two-probe structures with asymmetric contacts, the electronic transport properties of even atomic BNACs bridges are explored with C-N contact and C-B contact connected to graphene electrodes (GEs)
The localization of the electron difference density at contacts reveals that stronger coupling exists in C-N contact than C-B contact, which exerts significant effects on the electrons tunneling between BNACs bridges and GEs
Summary
Xiaodong Xu1, Weiqi Li1, Linhua Liu[1,2], Jikang Feng[3], Yongyuan Jiang1 & Wei Quan Tian[4]. Researches on carbon atomic chains (CACs) have been carried out extensively to investigate its characteristics of unusual electronic transport[16,17,18,19,20,21], physical stability[4,5,22] and intriguing mechanic properties[23,24], at various theoretical levels and by experiment Those one-dimension monoatomic chains can be applied as interconnect wires between 2D materials as two-probe devices. The structures of BNACs have an alternative arrangement of boron and nitrogen atoms and its polar covalent bonds primarily determine the current performance in those interconnect nano-constructions, differing from the even-odd behavior of CACs. The present work is divided into two sections, where the electronic properties and the transport behavior of BNACs bridging GEs with asymmetric and symmetric contacts will be investigated respectively. The BNACs-graphene junctions with asymmetric and symmetric contacts exhibit certain unique transport features, such as rectification character and negative differential resistance, which have great potential applications in quantum transport field
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