Evolution of the Electronic Properties of ZrX2(X = S, Se, or Te) Thin Films under Varying Thickness

Issue Date

1-2021

Abstract

Probing the effects of thin-film thickness on transition metal dichalcogenides offer novel insights into their electronic properties and tunability, which leads to a new avenue of research and applications. A comprehensive first-principles study on thickness-dependent structural stabilities and electronic properties of ZrX2 (X = S, Se, or Te) thin films from 1 layer (L) to 6L and bulk was performed. The calculated formation energies show that ZrX2 adopts the 1T phase as the most stable structure. Furthermore, 1T-ZrS2 and ZrSe2 thin films and bulk are indirect semiconductors and their band gaps decrease as the number of layers is increased up to 6L, while 1T-ZrTe2 thin films and bulk are semimetallic. Interestingly, we demonstrate that the surface band structure of bulk and monolayer ZrTe2 under generalized gradient approximation + U and HSE06 methods is in excellent agreement with the angle-resolved photoelectron spectroscopy measurement. Finally, we discover the existence of van Hove singularities in strained 2L and unstrained 3L 1T-ZrS2 thin films, implying the existence of superconductivity in these thin films. These results showcase the tunable electronic properties of ZrX2 thin films because of thickness dependence and strain.

Source or Periodical Title

Journal of Physical Chemistry C

ISSN

1932-7447

Volume

125

Issue

1

Page

1134-1142

Document Type

Article

Physical Description

graphs; table

Language

English

Identifier

10.1021/acs.jpcc.0c10085.

Digital Copy

yes

Link to Full Text

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