The structural and electronic richness of buckled honeycomb AsP bilayers

Arcudia J, Emrem B, Heine T, Merino G (2022)

Publication Type: Journal article

Publication year: 2022

Journal

Nanoscale Royal Society of Chemistry

Book Volume: 14

Pages Range: 10136-10142

Journal Issue: 28

DOI: 10.1039/d1nr08433j

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.

Involved external institutions

Center for Research and Advanced Studies of the National Polytechnic Institute / Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV-IPN)

Mexico (MX) Technische Universität Dresden

Germany (DE)

How to cite

APA:

Arcudia, J., Emrem, B., Heine, T., & Merino, G. (2022). The structural and electronic richness of buckled honeycomb AsP bilayers. Nanoscale, 14(28), 10136-10142. https://doi.org/10.1039/d1nr08433j

MLA:

Arcudia, Jessica, et al. "The structural and electronic richness of buckled honeycomb AsP bilayers." Nanoscale 14.28 (2022): 10136-10142.

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