Design of BAs-AlN monolayered honeycomb heterojunction structures: A first-principles study

Single-layer honeycomb heterojunction structures based on alternated and coupled ribbons of BAs and AlN are investigated using first-principles density functional theory calculations. Optimized geometries, density of states, band-gaps, formation energies, and wave functions are studied for different ribbon widths joined along the zigzag and armchair edges. Optimized heterojunction geometries results revealed that BAs narrow ribbons exhibit a corrugation effect at the interface due to a lattice mismatch. From formation energy calculations, it was found that zigzag heterojunctions are more stable than the armchair heterojunctions.