Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS2and WS2via Density Functional Theory and Boltzmann Transport Simulation

Chieh Yang Chen; Yi-Ming Li

doi:10.1109/SISPAD54002.2021.9592601

Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation

Chieh Yang Chen, Yi-Ming Li^*

^*Corresponding author for this work

Institute of Communications Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Scopus citations

Abstract

This work computationally studies the monolayer (ML) MoS2, WS2 and the substitutional Cr-doped ones. The lattice parameters, band structure, density of state are calculated from the density functional theory (DFT). The electron mobility and Seebeck coefficient are estimated from the linearized Boltzmann transport equation (BTE). Compared with ML-MoS2 and ML-WS2, the direct band gaps of Cr-doped ML-MoS2 and ML-WS2 are reduced via DFT calculation. For the Cr-doped ML-MoS2 and ML-WS2, estimated by the linearized BTE, the values of electron mobility are about 5.7 and 11.8 times variations when the doping concentration increase from 108 to 1012 cm-2 at room temperature. The magnitudes of electron Seebeck coefficient of Cr-doped ML-MoS2 and ML-WS2 are about 1220 and 1210 μV/K at the doping concentration of 108 cm-2.

Original language	English
Title of host publication	SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings
Publisher	Institute of Electrical and Electronics Engineers Inc.
Pages	146-149
Number of pages	4
ISBN (Electronic)	9781665406857
DOIs	https://doi.org/10.1109/SISPAD54002.2021.9592601
State	Published - 27 Sep 2021
Event	26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021 - Dallas, United States Duration: 27 Sep 2021 → 29 Sep 2021

Publication series

Name	International Conference on Simulation of Semiconductor Processes and Devices, SISPAD
Volume	2021-September

Conference

Conference	26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021
Country/Territory	United States
City	Dallas
Period	27/09/21 → 29/09/21

Keywords

Boltzmann transport equation
Mobility
Molybdenum disulfide
Substitutional doping
Thermoelectric.
Transition metal doping
Tungsten disulfide

Access to Document

10.1109/SISPAD54002.2021.9592601

Cite this

Chen, C. Y., & Li, Y.-M. (2021). Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation. In SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings (pp. 146-149). (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD; Vol. 2021-September). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/SISPAD54002.2021.9592601

Chen, Chieh Yang ; Li, Yi-Ming. / Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation. SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings. Institute of Electrical and Electronics Engineers Inc., 2021. pp. 146-149 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD).

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title = "Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS2and WS2via Density Functional Theory and Boltzmann Transport Simulation",

abstract = "This work computationally studies the monolayer (ML) MoS2, WS2 and the substitutional Cr-doped ones. The lattice parameters, band structure, density of state are calculated from the density functional theory (DFT). The electron mobility and Seebeck coefficient are estimated from the linearized Boltzmann transport equation (BTE). Compared with ML-MoS2 and ML-WS2, the direct band gaps of Cr-doped ML-MoS2 and ML-WS2 are reduced via DFT calculation. For the Cr-doped ML-MoS2 and ML-WS2, estimated by the linearized BTE, the values of electron mobility are about 5.7 and 11.8 times variations when the doping concentration increase from 108 to 1012 cm-2 at room temperature. The magnitudes of electron Seebeck coefficient of Cr-doped ML-MoS2 and ML-WS2 are about 1220 and 1210 μV/K at the doping concentration of 108 cm-2. ",

keywords = "Boltzmann transport equation, Mobility, Molybdenum disulfide, Substitutional doping, Thermoelectric., Transition metal doping, Tungsten disulfide",

author = "Chen, {Chieh Yang} and Yi-Ming Li",

note = "Publisher Copyright: {\textcopyright} 2021 IEEE.; 26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021 ; Conference date: 27-09-2021 Through 29-09-2021",

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Chen, CY & Li, Y-M 2021, Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation. in SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings. International Conference on Simulation of Semiconductor Processes and Devices, SISPAD, vol. 2021-September, Institute of Electrical and Electronics Engineers Inc., pp. 146-149, 26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021, Dallas, United States, 27/09/21. https://doi.org/10.1109/SISPAD54002.2021.9592601

Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation. / Chen, Chieh Yang; Li, Yi-Ming.
SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings. Institute of Electrical and Electronics Engineers Inc., 2021. p. 146-149 (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD; Vol. 2021-September).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Chen, Chieh Yang

AU - Li, Yi-Ming

PY - 2021/9/27

Y1 - 2021/9/27

N2 - This work computationally studies the monolayer (ML) MoS2, WS2 and the substitutional Cr-doped ones. The lattice parameters, band structure, density of state are calculated from the density functional theory (DFT). The electron mobility and Seebeck coefficient are estimated from the linearized Boltzmann transport equation (BTE). Compared with ML-MoS2 and ML-WS2, the direct band gaps of Cr-doped ML-MoS2 and ML-WS2 are reduced via DFT calculation. For the Cr-doped ML-MoS2 and ML-WS2, estimated by the linearized BTE, the values of electron mobility are about 5.7 and 11.8 times variations when the doping concentration increase from 108 to 1012 cm-2 at room temperature. The magnitudes of electron Seebeck coefficient of Cr-doped ML-MoS2 and ML-WS2 are about 1220 and 1210 μV/K at the doping concentration of 108 cm-2.

AB - This work computationally studies the monolayer (ML) MoS2, WS2 and the substitutional Cr-doped ones. The lattice parameters, band structure, density of state are calculated from the density functional theory (DFT). The electron mobility and Seebeck coefficient are estimated from the linearized Boltzmann transport equation (BTE). Compared with ML-MoS2 and ML-WS2, the direct band gaps of Cr-doped ML-MoS2 and ML-WS2 are reduced via DFT calculation. For the Cr-doped ML-MoS2 and ML-WS2, estimated by the linearized BTE, the values of electron mobility are about 5.7 and 11.8 times variations when the doping concentration increase from 108 to 1012 cm-2 at room temperature. The magnitudes of electron Seebeck coefficient of Cr-doped ML-MoS2 and ML-WS2 are about 1220 and 1210 μV/K at the doping concentration of 108 cm-2.

KW - Boltzmann transport equation

KW - Mobility

KW - Molybdenum disulfide

KW - Substitutional doping

KW - Thermoelectric.

KW - Transition metal doping

KW - Tungsten disulfide

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DO - 10.1109/SISPAD54002.2021.9592601

M3 - Conference contribution

AN - SCOPUS:85119433111

T3 - International Conference on Simulation of Semiconductor Processes and Devices, SISPAD

SP - 146

EP - 149

BT - SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings

PB - Institute of Electrical and Electronics Engineers Inc.

T2 - 26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021

Y2 - 27 September 2021 through 29 September 2021

ER -

Chen CY, Li YM. Electrical Transport and Thermoelectric Properties of Cr-doped Monolayer MoS₂and WS₂via Density Functional Theory and Boltzmann Transport Simulation. In SISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings. Institute of Electrical and Electronics Engineers Inc. 2021. p. 146-149. (International Conference on Simulation of Semiconductor Processes and Devices, SISPAD). doi: 10.1109/SISPAD54002.2021.9592601