Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrodinger-Poisson simulations
 
research article

Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrodinger-Poisson simulations

Bussy, Augustin
•
Pizzi, Giovanni  
•
Gibertini, Marco  
2017
Physical Review B

The local application of mechanical stress in piezoelectric materials gives rise to boundaries across which the electric polarization changes. Polarization charges appear along such polar discontinuities and the ensuing electric fields drive a charge reconstruction with the accumulation of free carriers at the boundaries. This is particularly relevant for two-dimensional materials that can sustain very large strains and display record piezoelectric responses. Here we show by first-principles simulations the emergence of one-dimensional wires of free electrons and holes along strain interfaces, taking SnSe as a paradigmatic material. We complement this by developing a Schrodinger-Poisson approach specifically designed for two-dimensional materials that is able to reproduce the ab initio results and also to extend them to regimes of parameters and system sizes that would be unaffordable in first-principles calculations. This model allows us to assess the degree of tunability for the free charge in the wires coming from strain values and profiles, and to obtain the critical size at which the interfaces start to be metallic.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.96.165438
Web of Science ID

WOS:000413848300009

Author(s)
Bussy, Augustin
Pizzi, Giovanni  
Gibertini, Marco  
Date Issued

2017

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

96

Issue

16

Article Number

165438

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
December 4, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/142621
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés