Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs

Shiqiang Hao, Jiangang He, Vinayak P. Dravid, Mercouri G. Kanatzidis, Christopher Wolverton

Research output: Contribution to journalArticle

Abstract

Two-dimensional (2D) materials have attracted a great deal of attention because they exhibit intriguing physical and chemical properties with great potential applications in electronic and optoelectronic devices, and even energy conversion. Due to the high anisotropy and unique crystal structure of layered materials, the properties can be effectively tuned by simply reducing dimensions to 2D. In this work, a unique 2D semiconductor, namely, monolayered SbAs, with high stability and indirect band gap, is predicted on the basis of first-principles calculations together with cluster expansion and Monte Carlo simulations. Interestingly, although the bulk antimony arsenide compound SbAs is known to exhibit semimetallic behavior, our calculations find that it is transformed into a direct semiconductor with a band gap of 1.28 eV when thinned down to a single atomic layer. The monolayer with antisite defects is transformed from indirect into a direct band-gap semiconductor. Such dramatic changes in the electronic structure could pave the way for SbAs to play a role in electronic device applications. Moreover, we find that the interlayer interactions in SbAs lead to a higher exfoliation energy than typical transition metal dichalcogenides such as MoS2, and hence we suggest that chemical deposition methods might be better than mechanical exfoliation methods for obtaining monolayer samples.

Original languageEnglish
Article number106002
JournalPhysical Review Materials
Volume3
Issue number10
DOIs
Publication statusPublished - Oct 17 2019

Fingerprint

Metalloids
metalloids
crossovers
Energy gap
Semiconductor materials
Monolayers
Antimony
antisite defects
energy conversion
optoelectronic devices
antimony
Energy conversion
electronics
chemical properties
Optoelectronic devices
Chemical properties
Electronic structure
Transition metals
interlayers
Anisotropy

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

Cite this

Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs. / Hao, Shiqiang; He, Jiangang; Dravid, Vinayak P.; Kanatzidis, Mercouri G.; Wolverton, Christopher.

In: Physical Review Materials, Vol. 3, No. 10, 106002, 17.10.2019.

Research output: Contribution to journalArticle

Hao, Shiqiang ; He, Jiangang ; Dravid, Vinayak P. ; Kanatzidis, Mercouri G. ; Wolverton, Christopher. / Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs. In: Physical Review Materials. 2019 ; Vol. 3, No. 10.
@article{667af4701c40444387224af0d4b1db82,
title = "Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs",
abstract = "Two-dimensional (2D) materials have attracted a great deal of attention because they exhibit intriguing physical and chemical properties with great potential applications in electronic and optoelectronic devices, and even energy conversion. Due to the high anisotropy and unique crystal structure of layered materials, the properties can be effectively tuned by simply reducing dimensions to 2D. In this work, a unique 2D semiconductor, namely, monolayered SbAs, with high stability and indirect band gap, is predicted on the basis of first-principles calculations together with cluster expansion and Monte Carlo simulations. Interestingly, although the bulk antimony arsenide compound SbAs is known to exhibit semimetallic behavior, our calculations find that it is transformed into a direct semiconductor with a band gap of 1.28 eV when thinned down to a single atomic layer. The monolayer with antisite defects is transformed from indirect into a direct band-gap semiconductor. Such dramatic changes in the electronic structure could pave the way for SbAs to play a role in electronic device applications. Moreover, we find that the interlayer interactions in SbAs lead to a higher exfoliation energy than typical transition metal dichalcogenides such as MoS2, and hence we suggest that chemical deposition methods might be better than mechanical exfoliation methods for obtaining monolayer samples.",
author = "Shiqiang Hao and Jiangang He and Dravid, {Vinayak P.} and Kanatzidis, {Mercouri G.} and Christopher Wolverton",
year = "2019",
month = "10",
day = "17",
doi = "10.1103/PhysRevMaterials.3.106002",
language = "English",
volume = "3",
journal = "Physical Review Materials",
issn = "2475-9953",
publisher = "American Physical Society",
number = "10",

}

TY - JOUR

T1 - Dimensionally driven crossover from semimetal to direct semiconductor in layered SbAs

AU - Hao, Shiqiang

AU - He, Jiangang

AU - Dravid, Vinayak P.

AU - Kanatzidis, Mercouri G.

AU - Wolverton, Christopher

PY - 2019/10/17

Y1 - 2019/10/17

N2 - Two-dimensional (2D) materials have attracted a great deal of attention because they exhibit intriguing physical and chemical properties with great potential applications in electronic and optoelectronic devices, and even energy conversion. Due to the high anisotropy and unique crystal structure of layered materials, the properties can be effectively tuned by simply reducing dimensions to 2D. In this work, a unique 2D semiconductor, namely, monolayered SbAs, with high stability and indirect band gap, is predicted on the basis of first-principles calculations together with cluster expansion and Monte Carlo simulations. Interestingly, although the bulk antimony arsenide compound SbAs is known to exhibit semimetallic behavior, our calculations find that it is transformed into a direct semiconductor with a band gap of 1.28 eV when thinned down to a single atomic layer. The monolayer with antisite defects is transformed from indirect into a direct band-gap semiconductor. Such dramatic changes in the electronic structure could pave the way for SbAs to play a role in electronic device applications. Moreover, we find that the interlayer interactions in SbAs lead to a higher exfoliation energy than typical transition metal dichalcogenides such as MoS2, and hence we suggest that chemical deposition methods might be better than mechanical exfoliation methods for obtaining monolayer samples.

AB - Two-dimensional (2D) materials have attracted a great deal of attention because they exhibit intriguing physical and chemical properties with great potential applications in electronic and optoelectronic devices, and even energy conversion. Due to the high anisotropy and unique crystal structure of layered materials, the properties can be effectively tuned by simply reducing dimensions to 2D. In this work, a unique 2D semiconductor, namely, monolayered SbAs, with high stability and indirect band gap, is predicted on the basis of first-principles calculations together with cluster expansion and Monte Carlo simulations. Interestingly, although the bulk antimony arsenide compound SbAs is known to exhibit semimetallic behavior, our calculations find that it is transformed into a direct semiconductor with a band gap of 1.28 eV when thinned down to a single atomic layer. The monolayer with antisite defects is transformed from indirect into a direct band-gap semiconductor. Such dramatic changes in the electronic structure could pave the way for SbAs to play a role in electronic device applications. Moreover, we find that the interlayer interactions in SbAs lead to a higher exfoliation energy than typical transition metal dichalcogenides such as MoS2, and hence we suggest that chemical deposition methods might be better than mechanical exfoliation methods for obtaining monolayer samples.

UR - http://www.scopus.com/inward/record.url?scp=85074384940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85074384940&partnerID=8YFLogxK

U2 - 10.1103/PhysRevMaterials.3.106002

DO - 10.1103/PhysRevMaterials.3.106002

M3 - Article

AN - SCOPUS:85074384940

VL - 3

JO - Physical Review Materials

JF - Physical Review Materials

SN - 2475-9953

IS - 10

M1 - 106002

ER -