Jump to main content
Jump to site search

Issue 32, 2020, Issue in Progress
Previous Article Next Article

Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC)

Author affiliations

Abstract

This paper focuses on the electronic and thermoelectric properties of monolayer MoS2. Here, we have examined the structure of MoS2, in which the hole in the center of the hexagonal cage is considered as a void atom, termed 1H-MoS2. Density functional theory (DFT) employing the generalized gradient approximation (GGA) and spin–orbit coupling (SOC) has been used for all calculations. Incorporation of SOC resulted in a significant change in the profile of the band energy, specifically the splitting of the valence band maximum (VBM) into two sub-bands. The “split-off” energy is found to be ∼20.6 meV. The reduction of the band gap with SOC is a prominent feature at the K–K location in the Brillouin zone. The band gap calculated with the GGA is ∼1.75 eV. However, on implementation of SOC, the GGA band gap was reduced to ∼1.68 eV. The frequency-dependent phonon dispersion curve was obtained to analyse the thermodynamical stability. 1H-MoS2 is found to be thermodynamically stable with no imaginary frequency. We report a low value of lattice thermal conductivity (κl) and low electron effective masses, which are desirable for potential applications in thermoelectric devices.

Graphical abstract: Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC)

Back to tab navigation

Article information


Submitted
20 Mar 2020
Accepted
20 Apr 2020
First published
19 May 2020

This article is Open Access

RSC Adv., 2020,10, 18830-18840
Article type
Paper

Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC)

D. P. Rai, T. V. Vu, A. Laref, Md. A. Hossain, E. Haque, S. Ahmad, R. Khenata and R. K. Thapa, RSC Adv., 2020, 10, 18830
DOI: 10.1039/D0RA02585B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements