The structural and electronic richness of buckled honeycomb AsP bilayers
Publikation: Beitrag in Fachzeitschrift › Forschungsartikel › Beigetragen › Begutachtung
Beitragende
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
Originalsprache | Englisch |
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Seiten (von - bis) | 10136-10142 |
Seitenumfang | 7 |
Fachzeitschrift | Nanoscale |
Jahrgang | 14 |
Ausgabenummer | 28 |
Publikationsstatus | Veröffentlicht - 30 Juni 2022 |
Peer-Review-Status | Ja |
Externe IDs
PubMed | 35796078 |
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unpaywall | 10.1039/d1nr08433j |