Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides

I. Williamson; M. Lawson; S. Li; Y. Chen; L. Li

Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides

I. Williamson, M. Lawson, S. Li, Y. Chen, L. Li

Micron School of Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Chapter

2 Scopus citations

Abstract

Two-dimensional transition metal dichalcogenides (2D TMDs), have received a lot of attention for having notable structural, electrical and optical properties. 2D TMDs can be further tuned through the implementation of substitutional dopants. This work utilizes density functional theory in order to screen the effects of six different transition metal-site dopants (Mo, Ni, Sc, Ti, V, and W) on the structural and electrical properties of 2D MX ₂ (M = Mo and W; X = S, Se, and Te). Dopant stability was found to be largely dependent on the atomic radii of the dopant and host metal atoms. Electronic band gap calculations reveal W-doped MoX ₂ and Mo-doped WX ₂ to be among the only observed semiconductors. The photosensitivity and photoresponsivity are significantly enhanced by doping with Sc or Ni. This work offers an extensive investigation of metal-site dopants and their impact on 2D MX ₂ materials.

Original language	American English
Title of host publication	IEEE Workshop on Microelectronics and Electron Devices, WMED
State	Published - 1 Jan 2019

Keywords

2D semiconducting materials
computational screening
density functional theory
dopants
first-principles

EGS Disciplines

Materials Science and Engineering

Access to Document

https://doi.org/10.1109/WMED.2019.8714147

Cite this

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title = "Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides",

abstract = " Two-dimensional transition metal dichalcogenides (2D TMDs), have received a lot of attention for having notable structural, electrical and optical properties. 2D TMDs can be further tuned through the implementation of substitutional dopants. This work utilizes density functional theory in order to screen the effects of six different transition metal-site dopants (Mo, Ni, Sc, Ti, V, and W) on the structural and electrical properties of 2D MX 2 (M = Mo and W; X = S, Se, and Te). Dopant stability was found to be largely dependent on the atomic radii of the dopant and host metal atoms. Electronic band gap calculations reveal W-doped MoX 2 and Mo-doped WX 2 to be among the only observed semiconductors. The photosensitivity and photoresponsivity are significantly enhanced by doping with Sc or Ni. This work offers an extensive investigation of metal-site dopants and their impact on 2D MX 2 materials.",

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T1 - Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides

AU - Williamson, I.

AU - Lawson, M.

AU - Li, S.

AU - Chen, Y.

AU - Li, L.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Two-dimensional transition metal dichalcogenides (2D TMDs), have received a lot of attention for having notable structural, electrical and optical properties. 2D TMDs can be further tuned through the implementation of substitutional dopants. This work utilizes density functional theory in order to screen the effects of six different transition metal-site dopants (Mo, Ni, Sc, Ti, V, and W) on the structural and electrical properties of 2D MX 2 (M = Mo and W; X = S, Se, and Te). Dopant stability was found to be largely dependent on the atomic radii of the dopant and host metal atoms. Electronic band gap calculations reveal W-doped MoX 2 and Mo-doped WX 2 to be among the only observed semiconductors. The photosensitivity and photoresponsivity are significantly enhanced by doping with Sc or Ni. This work offers an extensive investigation of metal-site dopants and their impact on 2D MX 2 materials.

AB - Two-dimensional transition metal dichalcogenides (2D TMDs), have received a lot of attention for having notable structural, electrical and optical properties. 2D TMDs can be further tuned through the implementation of substitutional dopants. This work utilizes density functional theory in order to screen the effects of six different transition metal-site dopants (Mo, Ni, Sc, Ti, V, and W) on the structural and electrical properties of 2D MX 2 (M = Mo and W; X = S, Se, and Te). Dopant stability was found to be largely dependent on the atomic radii of the dopant and host metal atoms. Electronic band gap calculations reveal W-doped MoX 2 and Mo-doped WX 2 to be among the only observed semiconductors. The photosensitivity and photoresponsivity are significantly enhanced by doping with Sc or Ni. This work offers an extensive investigation of metal-site dopants and their impact on 2D MX 2 materials.

KW - 2D semiconducting materials

KW - computational screening

KW - density functional theory

KW - dopants

KW - first-principles

UR - https://scholarworks.boisestate.edu/mse_facpubs/471

UR - https://doi.org/10.1109/WMED.2019.8714147

M3 - Chapter

BT - IEEE Workshop on Microelectronics and Electron Devices, WMED

ER -

Metal-Site Dopants in Two-Dimensional Transition Metal Dichalcogenides

Abstract

Keywords

EGS Disciplines

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