Among the three different thin film technologies for solar cells, the Copper Indium Gallium Di Selenide (CIGS) solar cells have gained attention due to their low cost in large scale production and high power efficiency. As Cadmium Sulphide is used in the fabrication of these solar cells, it can cause harmful effects to the environment and in the process, also to humans. Compounds in the III-VI group can be used to replace this layer of CdS.
This thesis discusses the structural and electronic properties of β-Al2X3 (X = O, Se, Te) that belong to this group. The lattice constants a and c of these compounds have been calculated using first principles calculations. Properties such as the bulk modulus B, local electronic density of states (LDOS), total density of states (DOS) and band gaps have also been calculated. The ten internal parameters that define this structure of a primitive unit cell of 40 atoms have also been calculated.