Electronic stability and electron transport properties of atomic wires anchored on the MoS 2 monolayer

• Published in: Physical chemistry chemical physics : PCCP 2014, Vol.16 (37), p.20157-20163
• Main Authors: Kumar, Ashok, Banyai, Douglas, Ahluwalia, P. K., Pandey, Ravindra, Karna, Shashi P.
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/C4CP02128B

The stability, electronic structure, and electron transport properties of metallic monoatomic wires anchored on the MoS 2 monolayer are investigated within the density functional theory. The anchoring of the atomic wires on the semiconducting monolayer significantly modifies its electronic properties; the metallic characteristics of the assembled monolayers appear in the density of states and band structure of the system. We find that Cu, Ag and Au wires induce the so-called n-type doping effect, whereas Pt wires induce a p-type doping effect in the monolayer. The distinctly different behavior of Pt–MoS 2 compared to the rest of the metallic wires is reflected in the calculated current–voltage characteristics of the assembled monolayers with a highly asymmetric behavior of the out-of-the-plane tunneling current with respect to the polarity of the external bias. The results of the present study are likely to extend the functionality of the MoS 2 monolayer as a candidate material for the novel applications in the areas of catalysis and optoelectronic devices.