Imperial College London


Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus






BibTex format

author = {Lischner, JC and Mostofi, AA and Aghajanian, M},
doi = {10.1038/s41598-018-31941-1},
journal = {Scientific Reports},
title = {Tuning electronic properties of transition-metal dichalcogenides via defect charge},
url = {},
volume = {8},
year = {2018}

RIS format (EndNote, RefMan)

AB - Defect engineering is a promising route for controlling the electronic properties of monolayer transition-metal dichalcogenide (TMD) materials. Here, we demonstrate that the electronic structure of MoS2 depends sensitively on the defect charge, both its sign and magnitude. In particular, we study shallow bound states induced by charged defects using large-scale tight-binding simulations with screened defect potentials and observe qualitative changes in the orbital character of the lowest lying impurity states as function of the impurity charge. To gain further insights, we analyze the competition of impurity states originating from different valleys of the TMD band structure using effective mass theory and find that impurity state binding energies are controlled by the effective mass of the corresponding valley, but with significant deviations from hydrogenic behaviour due to unconventional screening of the defect potential.
AU - Lischner,JC
AU - Mostofi,AA
AU - Aghajanian,M
DO - 10.1038/s41598-018-31941-1
PY - 2018///
SN - 2045-2322
TI - Tuning electronic properties of transition-metal dichalcogenides via defect charge
T2 - Scientific Reports
UR -
UR -
VL - 8
ER -