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https://hdl.handle.net/20.500.14279/1424
Title: | Atomic and electronic structure of crystalline–amorphous carbon interfaces | Authors: | Kopidakis, Georgios Remediakis, Ioannis N. Fyta, Maria G. Kelires, Pantelis C. |
metadata.dc.contributor.other: | Κελίρης, Παντελής | Major Field of Science: | Engineering and Technology | Keywords: | Diamond;Amorphous carbon;Interface;Nanocrystals | Issue Date: | Oct-2007 | Source: | Diamond and Related Materials, 2007, vol. 16, no. 10, pp. 1875-1881 | Volume: | 16 | Issue: | 10 | Start page: | 1875 | End page: | 1881 | Journal: | Diamond and Related Materials | Abstract: | Interfaces of diamond with amorphous carbon (a-C) are investigated using tight-binding molecular dynamics simulations. Such interfaces are found to be stable, with a-C atoms covalently bonded to the diamond surfaces. The atomic and electronic structure of the a-C region is consistent with previous results on pure a-C and does not depend critically on the diamond face exposed. However, surface properties influence the relative stability of interfaces with high density a-C. In this case, the interfacial region is small and very dense homogeneous a-C grows on diamond. At lower densities, carbon atoms nucleate on diamond surfaces and create an intermediate region between diamond and a-C. The shape of diamond crystals embedded in a-C is predicted using the Wulff construction with appropriately defined energies for surfaces with overlayer material. These predictions are verified by empirical potential simulations of nanodiamond inclusions in a-C matrix. The electronic density of states and the dielectric function, calculated for our samples containing a-C/diamond interfaces, show that optoelectronic properties of these composite materials are dominated by a-C. | URI: | https://hdl.handle.net/20.500.14279/1424 | ISSN: | 09259635 | DOI: | 10.1016/j.diamond.2007.07.013 | Rights: | © Elsevier | Type: | Article | Affiliation : | University of Crete | Publication Type: | Peer Reviewed |
Appears in Collections: | Άρθρα/Articles |
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