Electronic properties of MoS2/h-BN heterostructures: Impact of dopants and impurities

Gillen R, Robertson J, Maultzsch J (2014)

Publication Status: Published

Publication Type: Journal article

Publication year: 2014

Journal

physica status solidi (b) Wiley

Publisher: WILEY-V C H VERLAG GMBH

Book Volume: 251

Pages Range: 2620-2625

Journal Issue: 12

DOI: 10.1002/pssb.201451424

Open Access Link: https://arxiv.org/abs/1403.5511

Abstract

We report density functional theory calculations of the electronic properties of doped heterostructures of monolayer molybdenum disulphide and hexagonal boron nitride (h-BN). Extending on a recent study, we investigate the effect of doping the h-BN layer on the electronic structure of the MoS2 subsystem by a number of impurites. We consider the intrinsic n-type dopants S and Mo, the p-type dopant Mg, and interstitial K and Mn atoms. Magnesium and molybdenum substitutional impurities induce tails of occupied defect states into the band gap of the compound that reach up to the conduction band minimum of MoS2. This suggests easy charge transfer between the layers in these cases. Additionally, the d-electrons in the studied transition metal impurities induce localized magnetic momenta into the MoS2 subsystem, which might be exploited in spintronics applications. Our results contribute to the understanding of the interaction of MoS2 in vertical heterostructures with nearby impurities and offer insights into possible origins of intrinsic doping of experimental samples of MoS2. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Authors with CRIS profile

Roland Gillen Lehrstuhl für Experimentalphysik Janina Maultzsch Lehrstuhl für Experimentalphysik

Involved external institutions

University of Cambridge GB United Kingdom (GB)

How to cite

APA:

Gillen, R., Robertson, J., & Maultzsch, J. (2014). Electronic properties of MoS2/h-BN heterostructures: Impact of dopants and impurities. physica status solidi (b), 251(12), 2620-2625. https://dx.doi.org/10.1002/pssb.201451424

MLA:

Gillen, Roland, John Robertson, and Janina Maultzsch. "Electronic properties of MoS2/h-BN heterostructures: Impact of dopants and impurities." physica status solidi (b) 251.12 (2014): 2620-2625.

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