Turkish Physical Society 35th International Physics Congress, Muğla, Turkey, 4 - 08 September 2019, vol.1, no.1, pp.335
CdTe thin films attract much attention as absorber materials for efficient CdTe/CdS solar cells due to their high absorption coefficient, direct band gap of 1.5 eV with nearly optimum values for solar cells. The electron affinity of CdTe is high (about 4.5 eV ) and therefore it is a metal with the work function greater than that of the semiconductor required for the formation of an ohmic contact to p-type CdTe. pCdTe/nCdS solar cells and CdTe detectors use a high work function metal, such as Au to form an ohmic contact. In this theoretical study, it is reported a comparison of bandgap, formation energy of undoped and Au doped single crystal and Σ3(111) grain boundary structures. The calculaltions were carried out with density functional theory (DFT) along with the generalized gradient approximation (GGA).