Classifying the Electronic and Optical Properties of Janus Monolayers
Anders C Riis-Jensen1, Thorsten Deilmann1,2, Thomas Olsen1
1Computational Atomic-scale Materials Design (CAMD), Department of Physics , Technical University of Denmark , DK-2800 Kongens Lyngby , Denmark.
ACS Nano
|October 16, 2019
Summary
We computationally explored 216 MXY Janus monolayers, identifying 70 stable semiconductors with unique electronic and optical properties for advanced applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Recent synthesis of monolayer MoSSe inspired further exploration of Janus materials.
- Janus monolayers, with their unique MXY structure, offer tunable properties.
Purpose of the Study:
- To computationally investigate a large library of MXY Janus monolayers.
- To characterize the electronic and optical properties of stable semiconducting Janus monolayers.
- To identify potential candidates for optoelectronic and valleytronics applications.
Main Methods:
- First-principles high-throughput calculations.
- Density Functional Theory (DFT).
- Many-body perturbation theory (MBPT).
Main Results:
- Identified 70 stable semiconducting MXY Janus monolayers out of 216 investigated.
- Observed diverse properties: out-of-plane dipoles, giant Rashba-splittings, band gaps (0.7-3.0 eV).
- Found strong light-matter interactions and large exciton binding energies.
Conclusions:
- Expands the known class of Janus monolayers with potentially synthesizable structures.
- Highlights potential for valley- or optoelectronic applications.
- Suggests utility in controlling charge transfer and band alignment in heterostructures.
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