Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation

Ning Lu, Hongyan Guo, Lu Wang, Xiaojun Wu, Xiao Cheng Zeng

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS 2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of the BN monolayer for the decoupling of the MoS 2-MoS2 interaction. In addition, the intercalation of a transition-metal dichalcogenide (TMDC) MoSe2 or WSe2 sheet makes the sandwich trilayer undergo an indirect-gap to direct-gap transition due to the newly formed heterogeneous S/Se interfaces. In contrast, the MoS 2/WS2/MoS2 sandwich trilayer still retains the indirect-gap character of the MoS2 bilayer due to the lack of the heterogeneous S/Se interfaces. Moreover, the 3D superlattice of the MoS 2/TMDC heterostructures also exhibits similar electronic band characters to the MoS2/TMDC/MoS2 trilayer heterostructures, albeit a slight decrease of the bandgap compared to the trilayers. Compared to the bulk MoS2, the 3D MoS2/TMDC superlattice can give rise to new and distinctive properties. Our study offers not only new insights into electronic properties of the vdW multilayer heterostructures but also guidance in designing new heterostructures to modify electronic structures of 2D TMDC crystals.

Original languageEnglish (US)
Pages (from-to)4566-4571
Number of pages6
JournalNanoscale
Volume6
Issue number9
DOIs
StatePublished - May 7 2014

Fingerprint

Superlattices
Intercalation
Electronic structure
Transition metals
Heterojunctions
Monolayers
Electronic properties
Multilayers
Energy gap
Crystals

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Van der Waals trilayers and superlattices : Modification of electronic structures of MoS2 by intercalation. / Lu, Ning; Guo, Hongyan; Wang, Lu; Wu, Xiaojun; Zeng, Xiao Cheng.

In: Nanoscale, Vol. 6, No. 9, 07.05.2014, p. 4566-4571.

Research output: Contribution to journalArticle

Lu, Ning ; Guo, Hongyan ; Wang, Lu ; Wu, Xiaojun ; Zeng, Xiao Cheng. / Van der Waals trilayers and superlattices : Modification of electronic structures of MoS2 by intercalation. In: Nanoscale. 2014 ; Vol. 6, No. 9. pp. 4566-4571.
@article{4a5e1d064bd2446480fc6e85c43272f7,
title = "Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation",
abstract = "We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS 2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of the BN monolayer for the decoupling of the MoS 2-MoS2 interaction. In addition, the intercalation of a transition-metal dichalcogenide (TMDC) MoSe2 or WSe2 sheet makes the sandwich trilayer undergo an indirect-gap to direct-gap transition due to the newly formed heterogeneous S/Se interfaces. In contrast, the MoS 2/WS2/MoS2 sandwich trilayer still retains the indirect-gap character of the MoS2 bilayer due to the lack of the heterogeneous S/Se interfaces. Moreover, the 3D superlattice of the MoS 2/TMDC heterostructures also exhibits similar electronic band characters to the MoS2/TMDC/MoS2 trilayer heterostructures, albeit a slight decrease of the bandgap compared to the trilayers. Compared to the bulk MoS2, the 3D MoS2/TMDC superlattice can give rise to new and distinctive properties. Our study offers not only new insights into electronic properties of the vdW multilayer heterostructures but also guidance in designing new heterostructures to modify electronic structures of 2D TMDC crystals.",
author = "Ning Lu and Hongyan Guo and Lu Wang and Xiaojun Wu and Zeng, {Xiao Cheng}",
year = "2014",
month = "5",
day = "7",
doi = "10.1039/c4nr00783b",
language = "English (US)",
volume = "6",
pages = "4566--4571",
journal = "Nanoscale",
issn = "2040-3364",
publisher = "Royal Society of Chemistry",
number = "9",

}

TY - JOUR

T1 - Van der Waals trilayers and superlattices

T2 - Modification of electronic structures of MoS2 by intercalation

AU - Lu, Ning

AU - Guo, Hongyan

AU - Wang, Lu

AU - Wu, Xiaojun

AU - Zeng, Xiao Cheng

PY - 2014/5/7

Y1 - 2014/5/7

N2 - We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS 2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of the BN monolayer for the decoupling of the MoS 2-MoS2 interaction. In addition, the intercalation of a transition-metal dichalcogenide (TMDC) MoSe2 or WSe2 sheet makes the sandwich trilayer undergo an indirect-gap to direct-gap transition due to the newly formed heterogeneous S/Se interfaces. In contrast, the MoS 2/WS2/MoS2 sandwich trilayer still retains the indirect-gap character of the MoS2 bilayer due to the lack of the heterogeneous S/Se interfaces. Moreover, the 3D superlattice of the MoS 2/TMDC heterostructures also exhibits similar electronic band characters to the MoS2/TMDC/MoS2 trilayer heterostructures, albeit a slight decrease of the bandgap compared to the trilayers. Compared to the bulk MoS2, the 3D MoS2/TMDC superlattice can give rise to new and distinctive properties. Our study offers not only new insights into electronic properties of the vdW multilayer heterostructures but also guidance in designing new heterostructures to modify electronic structures of 2D TMDC crystals.

AB - We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS 2 sandwich trilayers. We find that the BN monolayer is the most effective sheet to decouple the interlayer vdW coupling of the MoS2 bilayer, and the resulting sandwich trilayer can recover the electronic structures of the MoS2 monolayer, particularly the direct-gap character. Further study of the MoS2/BN superlattices confirms the effectiveness of the BN monolayer for the decoupling of the MoS 2-MoS2 interaction. In addition, the intercalation of a transition-metal dichalcogenide (TMDC) MoSe2 or WSe2 sheet makes the sandwich trilayer undergo an indirect-gap to direct-gap transition due to the newly formed heterogeneous S/Se interfaces. In contrast, the MoS 2/WS2/MoS2 sandwich trilayer still retains the indirect-gap character of the MoS2 bilayer due to the lack of the heterogeneous S/Se interfaces. Moreover, the 3D superlattice of the MoS 2/TMDC heterostructures also exhibits similar electronic band characters to the MoS2/TMDC/MoS2 trilayer heterostructures, albeit a slight decrease of the bandgap compared to the trilayers. Compared to the bulk MoS2, the 3D MoS2/TMDC superlattice can give rise to new and distinctive properties. Our study offers not only new insights into electronic properties of the vdW multilayer heterostructures but also guidance in designing new heterostructures to modify electronic structures of 2D TMDC crystals.

UR - http://www.scopus.com/inward/record.url?scp=84898074403&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84898074403&partnerID=8YFLogxK

U2 - 10.1039/c4nr00783b

DO - 10.1039/c4nr00783b

M3 - Article

C2 - 24676364

AN - SCOPUS:84898074403

VL - 6

SP - 4566

EP - 4571

JO - Nanoscale

JF - Nanoscale

SN - 2040-3364

IS - 9

ER -