The complex band structure for armchair graphene nanoribbons

Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier＇s decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M- 1. The band gap is almost unchanged for N =3M ＋ 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes.

Electronic Transport Properties of Diblock Co-Oligomer Molecule Devices Sandwiched between Nitrogen Doping Armchair Graphene Nanoribbon Electrodes

We investigate the electronic transport properties of dipyrimidinyl-diphenyl sandwiched between two armchair graphene nanoribbon electrodes using the nonequilibrium Green function formalism combined with a first-principles method based on density functional theory. Among the three models M1–M3, M1 is not doped with a heteroatom. In the left parts of M2 and M3, nitrogen atoms are doped at two edges of the nanoribbon. In the right parts, nitrogen atoms are doped at one center and at the edges of M2 and M3, respectively. Comparisons of M1, M2 and M3 show obvious rectifying characteristics, and the maximum rectification ratios are up to 42.9 in M2. The results show that the rectifying behavior is strongly dependent on the doping position of electrodes. A higher rectification ratio can be found in the dipyrimidinyl-diphenyl molecular device with asymmetric doping of left and right electrodes, which suggests that this system has a broader application in future logic and memory devices.

Charge susceptibilities of armchair graphene nanoribbon in the presence of magnetic field

We present the behaviors of both dynamical and static charge susceptibilities of undoped armchair graphene nanoribbon using the Green＇s function approach in the context of tight binding model Hamiltonian.Specifically,the effects of magnetic field on the the plasmon modes of armchair graphene nanoribbon are investigated via calculating the correlation function of charge density operators.Our results show that the increase of magnetic field makes the high-frequency plasmon mode for both metallic and insulating cases disappear.We also show that low-frequency plasmon mode for metallic nanoribbon appears due to increase of magnetic field.Furthermore,the number of collective excitation modes increases with ribbon width at zero magnetic field.Finally,the temperature dependence of the static charge structure factor of armchair graphene nanoribbon is studied.The effects of both magnetic field and ribbon width on the static charge structure factor are discussed in detail.

Microwave heating as a universal method to transform confined molecules into armchair graphene nanoribbons

Armchair graphene nanoribbons(AGNRs)with sub-nanometer width are potential materials for the fabrication of novel nanodevices thanks to their moderate direct band gaps.AGNRs are usually synthesized by polymerizing precursor molecules on substrate surface.However,it is time-consuming and not suitable for large-scale production.AGNRs can also be grown by transforming precursor molecules inside single-walled carbon nanotubes(SWCNTs)via furnace annealing,but the obtained AGNRs are normally twisted.In this work,microwave heating is applied for transforming precursor molecules into AGNRs.The fast heating process allows synthesizing the AGNRs in seconds.Several different molecules were successfully transformed into AGNRs,suggesting that it is a universal method.More importantly,as demonstrated by Raman spectroscopy,aberrationcorrected high-resolution transmission electron microscopy and theoretical calculations,less twisted AGNRs are synthesized by the microwave heating than the furnace annealing.Our results reveal a route for rapid production of AGNRs in large scale,which would benefit future applications in novel AGNRs-based semiconductor devices.

Carbon nanotube-dependent synthesis of armchair graphene nanoribbons

Sub-nanometer armchair graphene nanoribbons(GNRs)with moderate band gap have great potential towards novel nanodevices.GNRs can be synthesized in the confined tubular space of single-walled carbon nanotubes(SWCNTs),in which precursor molecules have been specifically designed to form the GNRs with certain width and edge.However,it is still unexplored how the diameter and metallicity of SWCNTs influence the synthesis of the GNRs.Herein,we applied a series of SWCNTs with different average diameters to study the diameter-dependent synthesis of GNRs.By using Raman spectroscopy and transmission electron microscopy,we found that the width of the GNRs can be tailored by the diameter of the SWCNTs.Especially,the SWCNTs with average diameter of 1.3 nm produced 6 and 7 armchair GNRs with the highest yield,which can be well explained by considering the width of the GNRs and van der Waals radius of hydrogen and carbon atoms.In addition,semiconducting and metallic SWCNTs produced GNRs with different yields,which could attribute to different diameter distributions and density of defects.These results enable the possibility of a high-yield production of certain armchair graphene nanoribbons in large scale,which would benefit future applications as semiconductor with sub-nanometer in width.