Article: Electronic properties of 1H-MoS2 clusters grown on graphene oxide Journal: International Journal of Nanotechnology (IJNT) 2016 Vol.13 No.1/2/3 pp.60 - 72 Abstract: Here we report on the results of our theoretical study of 1H-MoS2 clusters grown on graphene oxide. First, we studied graphene cluster, graphene oxide (1,2) and (1,3) ether-like monolayers with a Stone-Wales defect. Secondly, a 1H-MoS2 nanoparticle was grown over the defect creating a sandwich like structure. For all considered structures energy bands as well as total and partial density of states (DOS) were calculated in order to inquire about their electronic behaviour. It has been found that for graphene oxide (1,2) ether-like with 1H-MoS2cluster located over the defect and either terminating as Mo- or S-edges, it behaves like a semi metal, while for graphene oxide (1,3) ether-like it yields semiconductor behaviour, respectively. Our main concern was the sandwich, in which total and partial DOS indicate a strong hybridisation of bands formed by C p-, S p-, Mo d- especially for graphene oxide (1,3) Mo- or S-edges. Inderscience Publishers - linking academia, business and industry through research

Title: Electronic properties of 1H-MoS₂ clusters grown on graphene oxide

Authors: D. Homero Galvan; Sergio Fuentes-Moyado; Juan F. Del R. Estrada-Cruz; Marina G. Shelyapina

Addresses: Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana a Ensenada, C.P. 22860, Ensenada, Baja California, Mexico ' Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km. 107 Carretera Tijuana a Ensenada, C.P. 22860, Ensenada, Baja California, Mexico ' Centro de Investigación Científica y de Educación Superior de Ensenada, Posgrado en Física de Materiales, Ensenada, B.C., Mexico ' Department of Nuclear Physics Research Methods, Saint-Petersburg State University, 198504, Ulyanovskaya 3, Petergof, CP 22860, Russia

Abstract: Here we report on the results of our theoretical study of 1H-MoS₂ clusters grown on graphene oxide. First, we studied graphene cluster, graphene oxide (1,2) and (1,3) ether-like monolayers with a Stone-Wales defect. Secondly, a 1H-MoS₂ nanoparticle was grown over the defect creating a sandwich like structure. For all considered structures energy bands as well as total and partial density of states (DOS) were calculated in order to inquire about their electronic behaviour. It has been found that for graphene oxide (1,2) ether-like with 1H-MoS₂cluster located over the defect and either terminating as Mo- or S-edges, it behaves like a semi metal, while for graphene oxide (1,3) ether-like it yields semiconductor behaviour, respectively. Our main concern was the sandwich, in which total and partial DOS indicate a strong hybridisation of bands formed by C p-, S p-, Mo d- especially for graphene oxide (1,3) Mo- or S-edges.

Keywords: dehydrodesulphurisation; tight binding; catalyst; electronic structure calculations; electronic properties; 1H-MoS2 clusters; molybdenum disulphide; graphene oxide; nanoparticles; nanotechnology.

DOI: 10.1504/IJNT.2016.074523

International Journal of Nanotechnology, 2016 Vol.13 No.1/2/3, pp.60 - 72

Published online: 04 Feb 2016 *

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Title: Electronic properties of 1H-MoS₂ clusters grown on graphene oxide