Classifying the Electronic and Optical Properties of Janus Monolayers

Anders Christian Riis-Jensen*, Thorsten Deilmann, Thomas Olsen, Kristian Sommer Thygesen

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Inspired by the recent synthesis of monolayer MoSSe, we conduct a first-principles high-throughput investigation of 216 MXY Janus monolayers consisting of a middle layer of metal atoms (M) sandwiched between different types of chalcogen, halogen, or pnictogen atoms (X,Y). Using density functional theory and many-body perturbation theory, we perform an exhaustive computational characterization of the 70 most stable semiconducting monolayers. These are found to exhibit diverse and fascinating properties including finite out-of-plane dipoles, giant Rashba-splittings, direct and indirect band gaps ranging from 0.7 to 3.0 eV, large exciton binding energies, and very strong light-matter interactions. The data have been generated using the workflow behind the Computational 2D Materials Database and are freely available online. Our work expands the class of known Janus monolayers and points to several potentially synthesizable structures, which could be interesting candidates for valley- or optoelectronic applications or for generating out-of-plane electric fields to control charge transfer, charge separation, or band alignments in van der Waals heterostructures.
Original languageEnglish
JournalACS Nano
Volume13
Issue number11
Pages (from-to)13354-13364
Number of pages11
ISSN1936-0851
DOIs
Publication statusPublished - 2019

Keywords

  • Two-dimensional materials
  • Janus monolayers
  • Optical properties
  • Electronic properties
  • Excitions
  • Dipole moment

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