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Electronic properties of MoS 2 /h‐BN heterostructures: Impact of dopants and impurities
Author(s) -
Gillen Roland,
Robertson John,
Maultzsch Janina
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451424
Subject(s) - dopant , heterojunction , materials science , impurity , doping , condensed matter physics , spintronics , density functional theory , electronic structure , band gap , monolayer , chemical physics , nanotechnology , computational chemistry , optoelectronics , chemistry , ferromagnetism , physics , organic chemistry
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 MoS 2 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 MoS 2 . 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 MoS 2 subsystem, which might be exploited in spintronics applications. Our results contribute to the understanding of the interaction of MoS 2 in vertical heterostructures with nearby impurities and offer insights into possible origins of intrinsic doping of experimental samples of MoS 2 .