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Computational Study of MoS2/HfO2 Defective Interfaces for Nanometer-Scale Electronics
journal contribution
posted on 2017-06-19, 18:34 authored by Santosh KC, Roberto C. Longo, Robert M. Wallace, Kyeongjae ChoAtomic structures
and electronic properties of MoS2/HfO2 defective
interfaces are investigated extensively for future
field-effect transistor device applications. To mimic the atomic layer
deposition growth under ambient conditions, the impact of interfacial
oxygen concentration on the MoS2/HfO2 interface
electronic structure is examined. Then, the effect on band offsets
(BOs) and the thermodynamic stability of those interfaces is investigated
and compared with available relevant experimental data. Our results
show that the BOs can be modified up to 2 eV by tuning the oxygen
content through, for example, the relative partial pressure. Interfaces
with hydrogen impurities as well as various structural disorders were
also considered, leading to different behaviors, such as n-type doping,
or introducing defect states close to the Fermi level because of the
formation of hydroxyl groups. Then, our results indicate that for
a well-prepared interface the electronic device performance should
be better than that of other interfaces, such as III–V/high-κ,
because of the absence of interface defect states. However, any unpassivated
defects, if present during oxide growth, strongly affect the subsequent
electronic properties of the interface. The unique electronic properties
of monolayer-to-few-layered transition-metal dichalcogenides and dielectric
interfaces are described in detail for the first time, showing the
promising interfacial characteristics for future transistor technology.
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Keywords
oxygen concentrationMoSNanometer-Scale Electronics Atomic structuresresults showfuture field-effect transistor device applicationsBOambient conditionsdevice performancelayer deposition growthFermi level2 eVhydroxyl groupshydrogen impuritiesdielectric interfacesunpassivated defectsComputational Studyinterface defect statesoxygen contentmonolayer-to-few-layered transition-metal dichalcogenidesoxide growthfuture transistor technologydefect statesn-type dopingIIIHfO
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