The structural and electronic richness of buckled honeycomb AsP bilayers

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Jessica Arcudia - , Center for Research and Advanced Studies of the National Polytechnic Institute (Author)
  • Birkan Emrem - , Chair of Theoretical Chemistry (Author)
  • Thomas Heine - , Chair of Theoretical Chemistry, Helmholtz-Zentrum Dresden-Rossendorf, Yonsei University (Author)
  • Gabriel Merino - , Center for Research and Advanced Studies of the National Polytechnic Institute (Author)

Abstract

The sixteen different high-symmetry stacking configurations in buckled honeycomb AsP bilayers were identified using block diagrams and studied through several high-level computations, including the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation (ACFDT-RPA). The lowest-lying energy form is an AA-type stacking, which is an indirect bandgap semiconductor, according to the G0W0 approach. All bilayers are indirect wide bandgap semiconductors, except for two systems, a narrow bandgap semiconductor and one with metallic behavior. This study shows the richness of structural and electronic properties in AsP hetero-bilayers with configurations found over a broad spectrum of interlayer distances and bandgaps.

Details

Original languageEnglish
Pages (from-to)10136-10142
Number of pages7
JournalNanoscale
Volume14
Issue number28
Publication statusPublished - 30 Jun 2022
Peer-reviewedYes

External IDs

PubMed 35796078
unpaywall 10.1039/d1nr08433j

Keywords

ASJC Scopus subject areas