Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table
 
research article

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Pasquier, Diego  
•
Yazyev, Oleg V.  
April 1, 2019
2D Materials

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different crystal and ligand field splittings of the d electron states, resulting in distinct electronic properties. In this work, we quantify the crystal and ligand field parameters of 2D TMDs using a Wannier-function approach. We adopt the methodology proposed by Scaramucci et al (2015 J. Phys.: Condens. Matter 27 175503) that allows to separate various contributions to the ligand field by choosing different manifolds in the construction of the Wannier functions. We discuss the relevance of the crystal and ligand fields in determining the relative stability of the two polymorphs as a function of the filling of the d-shell. Based on the calculated parameters, we conclude that the ligand field, while leading to a small stabilizing factor for the 1H polymorph in the d(1) and d(2) TMDs, plays mostly an indirect role and that hybridization between different d orbitals is the dominant feature. We investigate trends across the periodic table and interpret the variations of the calculated crystal and ligand fields in terms of the change of charge-transfer energy, which allows developing simple chemical intuition.

  • Details
  • Metrics
Type
research article
DOI
10.1088/2053-1583/ab0188
Web of Science ID

WOS:000458538400001

Author(s)
Pasquier, Diego  
•
Yazyev, Oleg V.  
Date Issued

2019-04-01

Publisher

IOP PUBLISHING LTD

Published in
2D Materials
Volume

6

Issue

2

Article Number

025015

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

transition metal dichalcogenides

•

density functional theory

•

crystal field

•

wannier functions

•

trigonal-prismatic coordination

•

charge-density waves

•

state

•

superconductivity

•

chemistry

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
February 23, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/154694
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés