Abstract
Byline: Malak Azmat Ali, Afzal Khan, Shah Haider Khan, T. Ouahrani, G. Murtaza, R. Khenata, S. Bin Omran The structural and electronic properties of Cu based Delafossite TCOs (Transparent Conducting Oxides) CuXO.sub.2 (X=B, Al, Ga, In, Sc, Y, La) were investigated using a first principles technique of a Full Potential Linearized Augmented Plane wave method. For this study the Perdew, Burke and Ernzerhof gernalized gradient approximation (PBE-GGA), Tran-Blaha modified Beck-Johnson potential (TB-mBJ) and Engel and Vosko generalized gradient approximation (EV-GGA) were used. The computed ground state lattice parameters are in good agreement with published experimental and theoretical data. To the best of acknowledge, the TB-mBJ and EV-GGA are used for the first time for CuBO2 and CuXO.sub.2 (X=Sc, Y, La), respectively. The latter approximations provide better band gap values for these compounds compared to previous published data. The density of states plots shows that the valence band maximum for all the studied compounds is mainly formed from a combination of Cu-3d and O-2p states. The broadening of the atom in molecule motivates us to analyze the topology of the electron density with an sophisticated method. Author Affiliation: (a) Department of Physics, University of Peshawar, KPK, Pakistan (b) Laboratoire de Physique Theorique, Universite de Tlemcen, B.P. 230, Tlemcen 13000, Algeria (c) Materials Modeling Lab, Department of Physics, Islamia College Peshawar, KPK, Pakistan (d) LPQ3M Laboratory, Faculty of Science and Technology, University of Mascara, Algeria (e) Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia