Structural and optical properties of Er-doped AlN

Abstract

Based on first-principles calculations, we have studied the crystal, electronic structure and optical properties in both wurtzite and zinc blend structure of AlN doped with rare-earth element Er. The calculations indicate that the lattice parameters increase after doping showing the distortion of the crystal structure and its density of states is obviously asymmetric indicating the sample is magnetism. The static dielectric constant ε₁(0) of doped systems are increasing compare with pure AlN and the value of zinc blend structure Al_0.75Er_0.25N is biggest than that of other structures. Dielectric imaginary part ε₂(ω) and absorption coefficient I(ω) both show red shift and the absorption enhance in visible region after doping.

Keywords:

• Er-doped AlN
• first-principles
• structural
• electronic and optical properties

Funding

This article is supported by Project supported by the Fundamental Research Funds for the Central Universities of Ministry of Education of China.