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.
Bibliographical noteFunding Information:
This work was funded in Mexico by Conacyt (Proyecto Sinergia 1561802). The CGSTIC (Xiuhcoatl) is acknowledged for allocation of computational resources. J. A. thanks Conacyt for support through her Ph.D. fellowship. We thank the Deutsche Forschungsgemeinschaft within CRC 1415 and HE 3543/35-1 for financial support. We thank the Center for Information Services and High-Performance Computing (ZIH) at TU Dresden and FZ Jülich within project OPT2D for generous allocation of computer time.
© 2022 The Royal Society of Chemistry.
All Science Journal Classification (ASJC) codes
- Materials Science(all)