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

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 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 languageEnglish
Title of host publicationSISPAD 2021 - 2021 International Conference on Simulation of Semiconductor Processes and Devices, Proceedings
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages146-149
Number of pages4
ISBN (Electronic)9781665406857
DOIs
StatePublished - 27 Sep 2021
Event26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021 - Dallas, United States
Duration: 27 Sep 202129 Sep 2021

Publication series

NameInternational Conference on Simulation of Semiconductor Processes and Devices, SISPAD
Volume2021-September

Conference

Conference26th International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2021
Country/TerritoryUnited States
CityDallas
Period27/09/2129/09/21

Keywords

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

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