Evolution of Structural and Electronic Properties in AlN: A DFT Study

In this paper, a comparative study has been carried out for structural and electronic properties of Aluminium nitride in three-dimension (wurtzite and hexagonal) and two-dimension honeycomb monolayer structure using density functional theory. The calculation of lattice constants was done using PBEsol exchange correlation functional within GGA approximation. The result for electronic band structures have been obtained using PBEsol, mBJ and local modified Becke-Johnson approximations. The result shows that there exists a changeover from direct energy band gap to indirect energy band gap, as dimensionality of crystal reduces from bulk to two dimensions.