The structural and electronic richness of buckled honeycomb AsP bilayers
Source abstract
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.
Source: europepmc · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: ZnO doping and properties · 2D Materials and Applications · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Antigua carretera a Progreso Km 6, Cordemex, 97310, Mérida, Yucatán, Mexico
Technische Universität Dresden, Fakultät für Chemie und Lebensmittelchemie, Bergstraße 66c, 01062 Dresden, Germany
Helmholtz Zentrum Dresden-Rossendorf, Leipzig Research Branch, Permoserstr 15, 04318 Leipzig, Germany
Department of Chemisytry, Yonsei University, Seodaemun-gu, Seoul 120-749, Republic of Korea
Funding
Consejo Nacional de Ciencia y Tecnología · Deutsche Forschungsgemeinschaft
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