| 1. |
- Haldar, Soumyajyoti, 1986-
(author)
-
Influence of defects and impurities on the properties of 2D materials
- 2016
-
Doctoral thesis (other academic/artistic)abstract
- Graphene, the thinnest material with a stable 2D structure, is a potential alternative for silicon-based electronics. However, zero band gap of graphene causes a poor on-off ratio of current thus making it unsuitable for logic operations. This problem prompted scientists to find other suitable 2D materials. Creating vacancy defects or synthesizing hybrid 2D planar interfaces with other 2D materials, is also quite promising for modifying graphene properties. Experimental productions of these materials lead to the formation of possible defects and impurities with significant influence in device properties. Hence, a detailed understanding of the effects of impurities and defects on the properties of 2D systems is quite important.In this thesis, detailed studies have been done on the effects of impurities and defects on graphene, hybrid graphene/h-BN and graphene/graphane structures, silicene and transition metal dichalcogenides (TMDs) by ab-initio density functional theory (DFT). We have also looked into the possibilities of realizing magnetic nanostructures, trapped at the vacancy defects in graphene, at the reconstructed edges of graphene nanoribbons, at the planar hybrid h-BN graphene structures, and in graphene/graphane interfaces. A thorough investigation of diffusion of Fe adatoms and clusters by ab-initio molecular dynamics simulations have been carried out along with the study of their magnetic properties. It has been shown that the formation of Fe clusters at the vacancy sites is quite robust. We have also demonstrated that the quasiperiodic 3D heterostructures of graphene and h-BN are more stable than their regular counterpart and certain configurations can open up a band gap. Using our extensive studies on defects, we have shown that defect states occur in the gap region of TMDs and they have a strong signature in optical absorption spectra. Defects in silicene and graphene cause an increase in scattering and hence an increase in local currents, which may be detrimental for electronic devices. Last but not the least, defects in graphene can also be used to facilitate gas sensing of molecules as well as and local site selective fluorination.
|
|
| 2. |
- Li, Hu, 1986-, et al.
(author)
-
Direct writing of lateral fluorographene nanopatterns with tunable bandgaps and its application in new generation of moire superlattice
- 2020
-
In: Applied Physics Reviews. - : American Institute of Physics. - 1931-9401. ; 7:1
-
Journal article (peer-reviewed)abstract
- One of the primary goals for monolayer device fabrications and an ideal model of graphene as an atomic thin "canvas" is one that permits semiconducting/insulating lateral nanopatterns to be freely and directly drawn on the semimetallic graphene surface. This work demonstrates a reversible electron-beam-activated technique that allows direct writing of semiconducting/insulating fluorographene lateral nanopatterns with tunable bandgaps on the graphene surface with a resolution down to 9-15 nm. This approach overcomes the conventional limit of semiconducting C4F in the single-sided fluorination of supported graphene and achieves insulating C2F. Moreover, applying this technique on bilayer graphene demonstrates for the first time a new type of rectangular moire pattern arising from the generated C2F boat/graphene superlattice. This novel technique constitutes a new approach to fabricating graphene-based flexible and transparent electronic nanodevices with the CxF channels utilized as semiconducting or insulating counterparts, and also opens a route toward the tailoring and engineering of electronic properties of such materials in addition to the dominating triangular moire patterns from a graphene/hBN system.
|
|
| 3. |
- Li, Hu, 1986-, et al.
(author)
-
Observation of defect density dependent elastic modulus of graphene
- 2023
-
In: Applied Physics Letters. - 0003-6951 .- 1077-3118. ; 123:5
-
Journal article (peer-reviewed)abstract
- The recent decade has witnessed a tremendous development of graphene applications in many fields; however, as one of the key considerations, the mechanical properties of graphene still remain largely unexplored. Herein, by employing focused ion beam irradiation, graphene with various defect levels is obtained and further investigated by using Raman spectroscopy and scanning tunneling microscopy. Specially, our atomic force microscopy based nanomechanical property measurement demonstrates a clear defect density dependent behavior in the elastic modulus of graphene on a substrate as the defect density is higher than a threshold value of 1012 cm−2, where a clear decay is observed in the stiffness of graphene. This defect density dependence is mainly attributed to the appearance of amorphous graphene, which is further confirmed with our molecular dynamics calculations. Therefore, our reported result provides an essential guidance to enable the rational design of graphene materials in nanodevices, especially from the perspective of mechanical properties.
|
|
| 4. |
- Li, Hu, 1986-, et al.
(author)
-
Site-selective local fluorination of graphene induced by focused ion beam irradiation
- 2016
-
In: Scientific Reports. - : Springer Science and Business Media LLC. - 2045-2322. ; 6
-
Journal article (peer-reviewed)abstract
- The functionalization of graphene remains an important challenge for numerous applications expected by this fascinating material. To keep advantageous properties of graphene after modification or functionalization of its structure, local approaches are a promising road. A novel technique is reported here that allows precise site-selective fluorination of graphene. The basic idea of this approach consists in the local radicalization of graphene by focused ion beam (FIB) irradiation and simultaneous introduction of XeF2 gas. A systematic series of experiments were carried out to outline the relation between inserted defect creation and the fluorination process. Based on a subsequent X-ray photoelectron spectroscopy (XPS) analysis, a 6-fold increase of the fluorine concentration on graphene under simultaneous irradiation was observed when compared to fluorination under normal conditions. The fluorine atoms are predominately localized at the defects as indicated from scanning tunneling microscopy (STM). The experimental findings are confirmed by density functional theory which predicts a strong increase of the binding energy of fluorine atoms when bound to the defect sites. The developed technique allows for local fluorination of graphene without using resists and has potential to be a general enabler of site-selective functionalization of graphene using a wide range of gases.
|
|
