Formation and Diffusion of Intrinsic Point Defects in Bulk and Monolayer MoS2: First-Principles Study

Vasilii Gusakov; Julia Gusakova; Beng Kang Tay

doi:10.1002/pssb.202100479

Formation and Diffusion of Intrinsic Point Defects in Bulk and Monolayer MoS₂: First-Principles Study

Vasilii Gusakov^*, Julia Gusakova, Beng Kang Tay

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The formation and diffusion of intrinsic defects in bulk and monolayer MoS₂ are studied. For the first time, the formation energy of a split sulfur and molybdenum Frenkel pair in bulk (6.56 and 12.6 eV) and monolayer (3.95 and 12.1 eV) MoS₂ is determined without using chemical potential. For the intrinsic defects, a complete calculation of the diffusion coefficient (pre-exponential factor and activation barrier) is performed and the effect of the defect charge state on the diffusion coefficient is studied.

Original language	English
Article number	2100479
Journal	Physica Status Solidi (B): Basic Research
Volume	259
Issue number	8
DOIs	https://doi.org/10.1002/pssb.202100479
Publication status	Published - Aug 2022
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2021 Wiley-VCH GmbH.

ASJC Scopus Subject Areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Keywords

defects
diffusion
first-principles calculation
Frenkel pair
TMD

Access to Document

10.1002/pssb.202100479

Cite this

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abstract = "The formation and diffusion of intrinsic defects in bulk and monolayer MoS2 are studied. For the first time, the formation energy of a split sulfur and molybdenum Frenkel pair in bulk (6.56 and 12.6 eV) and monolayer (3.95 and 12.1 eV) MoS2 is determined without using chemical potential. For the intrinsic defects, a complete calculation of the diffusion coefficient (pre-exponential factor and activation barrier) is performed and the effect of the defect charge state on the diffusion coefficient is studied.",

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AU - Gusakov, Vasilii

AU - Gusakova, Julia

AU - Tay, Beng Kang

PY - 2022/8

Y1 - 2022/8

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AB - The formation and diffusion of intrinsic defects in bulk and monolayer MoS2 are studied. For the first time, the formation energy of a split sulfur and molybdenum Frenkel pair in bulk (6.56 and 12.6 eV) and monolayer (3.95 and 12.1 eV) MoS2 is determined without using chemical potential. For the intrinsic defects, a complete calculation of the diffusion coefficient (pre-exponential factor and activation barrier) is performed and the effect of the defect charge state on the diffusion coefficient is studied.

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KW - first-principles calculation

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KW - TMD

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