Eur. Phys. J. B (2012) 85: 33
https://doi.org/10.1140/epjb/e2011-20456-7

Regular Article

Transport properties of MoS₂ nanoribbons: edge priority

¹ Institut fur Physikalische Chemie, Technische Universität Dresden, 01062 Dresden, Germany
² School of physics and CRANN, Trinity College Dublin 2, Ireland
³ Institute of Solid State Chemistry UB RAS, 620990 Ekaterinburg, Russia

^a e-mail: Gotthard.Seifert@chemie.tu-dresden.de

Received: 10 June 2011
Received in final form: 30 August 2011
Published online: 23 January 2012

Abstract

We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS₂ nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS₂ nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS₂ nanoribbons and indicate problems for doping of MoS₂ nanoribbons.