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author:

Guo, Zhonglu (Guo, Zhonglu.) [1] | Miao, Naihua (Miao, Naihua.) [2] | Zhou, Jian (Zhou, Jian.) [3] | Sa, Baisheng (Sa, Baisheng.) [4] | Sun, Zhimei (Sun, Zhimei.) [5]

Indexed by:

EI

Abstract:

Development of novel van der Waals (vdW) heterostructures from various two-dimensional (2D) materials shows unprecedented possibilities by combining the advantageous properties of their building layers. In particular, transforming the vdW heterostructures from type-I to type-II is of great interest and importance to achieve efficient charge separation in photocatalytic, photovoltaic, and optoelectronic devices. In this work, by means of ab initio calculations, we have systematically investigated the electronic structures, optical properties, and mechanical properties of MXene/Blue Phosphorene (BlueP) vdW heterostructures under various deformations. We highlight that, under strain, the type-I heterostructures can be transformed to type-II with their conduction band minimum (CBM) and valence band maximum (VBM) separated in different layers. Interestingly, the locations of the CBM or VBM in MXene/BlueP vdW heterostructures can also be reversed by compressive or tensile strain between the building layers, which indicates that either layer can be utilized as an electron donor or acceptor by varying its deformation conditions. Meanwhile, this compressive (tensile) strain can also induce a red (blue) shift in the optical absorption spectra of MXene/BlueP vdW heterostructures. Finally, our results on the mechanical flexibility and deformation mechanism of MXene/BlueP vdW heterostructures suggest their great long-term stability as well as promising applications in flexible devices. We believe that our findings will open a new way for the modulation and development of vdW heterostructures in flexible optical/electronic devices. © The Royal Society of Chemistry.

Keyword:

Calculations Deformation Electronic structure Light absorption Optical properties Optoelectronic devices Tensile strain Van der Waals forces

Community:

  • [ 1 ] [Guo, Zhonglu]School of Materials Science and Engineering, Beihang University, Beijing; 100191, China
  • [ 2 ] [Guo, Zhonglu]Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China
  • [ 3 ] [Miao, Naihua]School of Materials Science and Engineering, Beihang University, Beijing; 100191, China
  • [ 4 ] [Miao, Naihua]Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China
  • [ 5 ] [Zhou, Jian]School of Materials Science and Engineering, Beihang University, Beijing; 100191, China
  • [ 6 ] [Sa, Baisheng]School of Materials Science and Engineering, Beihang University, Beijing; 100191, China
  • [ 7 ] [Sa, Baisheng]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350100, China
  • [ 8 ] [Sun, Zhimei]School of Materials Science and Engineering, Beihang University, Beijing; 100191, China
  • [ 9 ] [Sun, Zhimei]Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China

Reprint 's Address:

  • [zhou, jian]school of materials science and engineering, beihang university, beijing; 100191, china

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Source :

Journal of Materials Chemistry C

ISSN: 2050-7534

Year: 2017

Issue: 4

Volume: 5

Page: 978-984

5 . 9 7 6

JCR@2017

5 . 7 0 0

JCR@2023

ESI HC Threshold:306

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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