Adjusting the band gap of armchair graphene nanoribbons (AGNRs) in the IR detection area is so noticeable due to the importance of atmospheric IR windows in optoelectronic industries. So, using the first-principle calculations, the band gap energy of AGNRs from three different families are considered in the presence of nitrogen (N) and boron (B) atoms, computationally. The result of the substitutional doping optimization indicates that the doped AGNRs with N atoms at the edge of the ribbon, and with B atoms at the middle of the ribbon are energetically the most stable state. Our electronic calculations show that the n-type and p-type semiconductors have been produced, which can be promising candidates for optoelectronic devices such as photodetectors with performance in the IR detection area. Furthermore, our results show that doped AGNRs have application in 1–3 µm, 3–5 µm and 8–14 µm atmospheric windows.

Graphical Abstract