Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS2

Izaak Williamson; Shasha Li; Andres Correa Hernandez; Matthew Lawson; Yue Chen; Lan Li

doi:10.1016/j.cplett.2017.02.053

Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS₂

Izaak Williamson
, Shasha Li
, Andres Correa Hernandez
, Matthew Lawson
, Yue Chen
, Lan Li

Micron School of Materials Science and Engineering

Boise State University
The University of Hong Kong

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

47 Scopus citations

Abstract

The effects of metal-site substitution into two-dimensional transition metal dichalcogenides (2D-TMDs) to further modify its unique properties remain largely unexplored. This work utilizes first-principles density functional theory (DFT) calculations to quickly explore various concentrations of Ti dopants on 2D-MoS ₂ and investigate their effect on structural, electrical, phonon, and optical properties. These effects decrease with concentration until they converge at 2.083 at.% Ti, where the dopants are effectively isolated. These results were then compared with 2.083 at.% V in MoS ₂ . Our work reviews the effects of metal-site substitution in 2D-MoS ₂ , identifying factors for tailoring the performance of 2D-TMD materials.

Original language	American English
Pages (from-to)	157-163
Number of pages	7
Journal	Chemical Physics Letters
Volume	674
DOIs	https://doi.org/10.1016/j.cplett.2017.02.053
State	Published - 16 Apr 2017

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Materials Science and Engineering

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title = "Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS2",

abstract = " The effects of metal-site substitution into two-dimensional transition metal dichalcogenides (2D-TMDs) to further modify its unique properties remain largely unexplored. This work utilizes first-principles density functional theory (DFT) calculations to quickly explore various concentrations of Ti dopants on 2D-MoS 2 and investigate their effect on structural, electrical, phonon, and optical properties. These effects decrease with concentration until they converge at 2.083 at.\% Ti, where the dopants are effectively isolated. These results were then compared with 2.083 at.\% V in MoS 2 . Our work reviews the effects of metal-site substitution in 2D-MoS 2 , identifying factors for tailoring the performance of 2D-TMD materials.",

author = "Izaak Williamson and Shasha Li and \{Correa Hernandez\}, Andres and Matthew Lawson and Yue Chen and Lan Li",

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2017",

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doi = "10.1016/j.cplett.2017.02.053",

language = "American English",

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TY - JOUR

T1 - Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS2

AU - Williamson, Izaak

AU - Li, Shasha

AU - Correa Hernandez, Andres

AU - Lawson, Matthew

AU - Chen, Yue

AU - Li, Lan

PY - 2017/4/16

Y1 - 2017/4/16

N2 - The effects of metal-site substitution into two-dimensional transition metal dichalcogenides (2D-TMDs) to further modify its unique properties remain largely unexplored. This work utilizes first-principles density functional theory (DFT) calculations to quickly explore various concentrations of Ti dopants on 2D-MoS 2 and investigate their effect on structural, electrical, phonon, and optical properties. These effects decrease with concentration until they converge at 2.083 at.% Ti, where the dopants are effectively isolated. These results were then compared with 2.083 at.% V in MoS 2 . Our work reviews the effects of metal-site substitution in 2D-MoS 2 , identifying factors for tailoring the performance of 2D-TMD materials.

AB - The effects of metal-site substitution into two-dimensional transition metal dichalcogenides (2D-TMDs) to further modify its unique properties remain largely unexplored. This work utilizes first-principles density functional theory (DFT) calculations to quickly explore various concentrations of Ti dopants on 2D-MoS 2 and investigate their effect on structural, electrical, phonon, and optical properties. These effects decrease with concentration until they converge at 2.083 at.% Ti, where the dopants are effectively isolated. These results were then compared with 2.083 at.% V in MoS 2 . Our work reviews the effects of metal-site substitution in 2D-MoS 2 , identifying factors for tailoring the performance of 2D-TMD materials.

UR - https://www.scopus.com/pages/publications/85014384830

UR - https://scholarworks.boisestate.edu/mse_facpubs/297

U2 - 10.1016/j.cplett.2017.02.053

DO - 10.1016/j.cplett.2017.02.053

M3 - Article

SN - 0009-2614

VL - 674

SP - 157

EP - 163

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Structural, Electrical, Phonon, and Optical Properties of Ti- and V-Doped Two-Dimensional MoS₂

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