The structural and electronic richness of buckled honeycomb AsP bilayers
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
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 language | English |
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Pages (from-to) | 10136-10142 |
Number of pages | 7 |
Journal | Nanoscale |
Volume | 14 |
Issue number | 28 |
Publication status | Published - 30 Jun 2022 |
Peer-reviewed | Yes |
External IDs
PubMed | 35796078 |
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unpaywall | 10.1039/d1nr08433j |