Electronic and Optical Properties of Zigzag BN/AlN Nanoribbons with Misfit Dislocations: First-Principles Calculations

Misfit dislocations (MDs), existing in a broad family of materials, are known to exhibit unique and remarkable properties that are an important factor in the performance of certain devices. Here we report the first-principles investigation of one-dimensional MDs in a zigzag heterojunction between BN and AlN nanoribbons (BN/AlN). Our results show that MDs enable robust stability and versatile properties. The band gaps and even the nature of the indirect/direct band gap can be tuned by altering the bond types at the interface. Specifically, the band gaps can be reduced to much smaller than those of zigzag AlN nanoribbons by regulation of MDs. Moreover, the formation of interfaces broadens the absorption and reflection ranges considerably. These findings will not only enrich our understanding of MDs, but also provide new opportunities for the manipulation of two-dimensional materials in electronic and photoelectronic applications.