Invited Paper GR+EM+NS+SS+TF-ThA8
Probing the BCN-triangle by Computations—Outside the Carbon Corner
Thursday, November 1, 2012, 4:20 pm, Room 13
We will discuss recent work on modeling 2D-materials “beyond graphene” [1-2]: two dimensional hexagonal h-BN, pure B polymorphs, MoS2, etc. Lessons from graphene studies remain invaluable as they offer general approach and views on the edges [3] and interface structures and energies, and especially organization of the grain boundaries [4,5]. New dislocation cores in BN (both 5/7 and 4/8 types) lead to accordingly new physical properties of emerging polar GB [6]. Similarly, we identify the dislocation cores and the grain boundary structure for more complex polar layer-material, MoS2 (X. Zou, unpublished). Our analysis of edge and cleavage energies helps to explain fracture patterns emerging in the course of synthesis. In principle, computations suggest possibility of metastable 2D-layers of GaN or ZnO or even their hybrids. Finally, it is important to mentions clear opportunities of designing 2D-circuits by combining 2D-materials in specific functional patters like proposed nanoroads and quantum dots [7-8] which now become a subject of experimental laboratory work. [1] Y. Liu et al. Nano Lett. 11, 3113 (2011). [2] E. Penev, et al, Nano Lett. 12,2441 (2012). [3] Y. Liu et al. Phys. Rev. Lett. 105, 235502 (2010). [4] BIY and F. Ding, ACS Nano 5, 1569 (2011). [5] Ajayan and BIY, Nature Mater. 10, 415 (2011). [6] Y. Liu et al. ACS Nano (2012). [7] A. Singh and BIY, Nano Lett., 9, 1540 (2009). [8] A. Singh, E. Penev, and BIY, ACS Nano, 4, 3510 (2010).