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author:

Miao, N. (Miao, N..) [1] | Zhou, J. (Zhou, J..) [2] | Sa, B. (Sa, B..) [3] | Xu, B. (Xu, B..) [4] | Sun, Z. (Sun, Z..) [5]

Indexed by:

Scopus

Abstract:

Since the discovery of graphene, two-dimensional (2D) layered nanomaterials have been receiving continuous attention owing to their extraordinary properties and promising applications in nanoelectronics. However, many 2D nanomaterials are gapless or possess a small band-gap (≤2 eV), which greatly restricts their applications. Here, by means of ab initio calculations and molecular dynamics simulcations, we report a class of emerging 2D semiconductors, mono- and few-layer arsenic trichalcogenides (As2S3and As2Se3), with a broad band-gap range from 2.06 eV to 3.18 eV, which can be manipulated by the number of layers or external strains. Interestingly, under moderate tensile strain, the nanolayers undergo a transition from indirect to direct band-gap semiconductors. More importantly, these 2D semiconductors exhibit suitable band-edge alignment and desirable optical absorption, suggesting their potential applications for photocatalysis and optoelectronics. Thanks to the small exfoliation energies, these 2D layered materials could be fabricated from experiments feasibly and serve as promising candidates in constructing van der Waals heterostructures for future nanoelectronics. © 2017 Elsevier B.V.

Keyword:

Arsenic trichalcogenides; First-principles calculations; Indirect-direct band-gap transition

Community:

  • [ 1 ] [Miao, N.]School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  • [ 2 ] [Miao, N.]Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China
  • [ 3 ] [Zhou, J.]School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  • [ 4 ] [Sa, B.]School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  • [ 5 ] [Sa, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 6 ] [Xu, B.]Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR 72701, United States
  • [ 7 ] [Sun, Z.]School of Materials Science and Engineering, Beihang University, Beijing, 100191, China
  • [ 8 ] [Sun, Z.]Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing, 100191, China

Reprint 's Address:

  • [Sun, Z.]School of Materials Science and Engineering, Beihang UniversityChina

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Source :

Journal of Alloys and Compounds

ISSN: 0925-8388

Year: 2017

Volume: 699

Page: 554-560

3 . 7 7 9

JCR@2017

5 . 8 0 0

JCR@2023

ESI HC Threshold:306

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 35

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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