English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections

Tan, A. M. Z., Freysoldt, C., & Hennig, R. G. (2020). Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections. Physical Review Materials, 4(6): 064004. doi:10.1103/PhysRevMaterials.4.064004.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0006-92D7-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0006-9B4A-9
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Tan, Anne Marie Z.1, 2, Author              
Freysoldt, Christoph3, Author              
Hennig, Richard G.4, Author              
Affiliations:
1Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA, ou_persistent22              
2Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA, ou_persistent22              
3Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              
4Department of Materals Science and Engineering, University of Florida, Gainesville, FL 32611-6400, USA, ou_persistent22              

Content

show
hide
Free keywords: ENERGY; SEMICONDUCTOR; ABSORPTION; DEFECTSMaterials Science;
 Abstract: Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS2 have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the potential of these materials for electronic devices requires a better understanding of how defects control the carrier concentration, character, and mobility. Utilizing a correction scheme developed by Freysoldt and Neugebauer to ensure the appropriate electrostatic boundary conditions for charged defects in 2D materials, we perform density functional theory calculations to compute formation energies and charge transition levels associated with sulfur vacancies in monolayer and layered bulk MoS2. We investigate the convergence of these defect properties with respect to vacuum spacing, in-plane supercell dimensions, and different levels of theory. We also analyze the electronic structures of the defects in different charge states to gain insights into the effect of defects on bonding and magnetism. We predict that both vacancy structures undergo a Jahn-Teller distortion, which helps stabilize the sulfur vacancy in the -1 charged state.

Details

show
hide
Language(s): eng - English
 Dates: 2020-06-03
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : This work was supported by the National Science Foundation through the 2DCC-MIP under Award No. DMR1539916 and by the Awards No. DMR-1748464 and No. OAC-1740251. Computational resources were provided by the University of Florida Research Computing Center.
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: College Park, MD : American Physical Society
Pages: 11 Volume / Issue: 4 (6) Sequence Number: 064004 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953