Eur. Phys. J. B (2016) 89: 80
https://doi.org/10.1140/epjb/e2016-60584-x

Regular Article

The interfacial properties of SrRuO₃/MoS₂ heterojunction: a first-principles study

School of Physics and Electronics Science, Hunan University, Changsha, Hunan 410082, P.R. China

^a e-mail: mqcai@hnu.edu.cn

Received: 20 July 2015
Received in final form: 18 January 2016
Published online: 23 March 2016

Abstract

First-principles calculation was used to study the interfacial properties of the SrRuO₃ (1 1 1)/MoS₂(√3 × √3) heterojunction. It is found that the huge magnetic moments in of monolayer MoS₂ largely originate from the Ru-S hybridization for the Ru-terminated interface. Moreover, for the SrO-terminated interface, we studied mainly the metal and semiconductor contact characteristic. The calculated results show that the Schottky barrier height can be significantly reduced to zero for the SrO-terminated interface. Schottky barrier heights dominate the transport behavior of the SrRuO₃/MoS₂ interface. Our results not only have potential applications in spintronics devices, but also are in favour of the scaling of field effect transistors.