First-principles study on the structural stability and electronic properties of AlN/GaN heterostructure nanoribbons

Using density function theory (DFT) calculations, we performed a detailed investigation of the structural stability and electronic properties of AlN/GaN heterostructure nanoribbons. The results demonstrate that the band gap for all these nanoribbons varies inversely with an increase in GaN content. The charge density for N, H, Ga and Al atoms decrease successively because of the successively decreasing electronegativity of 3.04, 2.1, 1.81 and 1.61. The edge and interface states play an important role in the charge distribution of VBM. These results are very helpful for understanding heterostructure nanoribbons and their potential utilization in future optoelectronic devices.

► The band gap for all these nanoribbons varies inversely with an increase in GaN content. ► The charge density for N, H, Ga and Al atoms decrease successively because of successively decreasing electronegativity. ► The edge and interface states play an important role in the charge distribution of VBM.