title: Copper thiocyanate: polytypes, defects, impurities, and surfaces.
abstract: Copper thiocyanate (CuSCN) is an established solid state dye in solar cells and has emerged as a key material for applications in transparent conductors and solution-processed thin film transistors. Here we report the results of density-functional theory calculations on several fundamental properties related to the performance of CuSCN in the above-mentioned systems. We describe the structural and electronic properties of CuSCN phases and show that the material is prone to polytypism. We also perform a systematic study on various defects and hydrogen impurities and determine their effect on the electronic properties of the host system, particularly with respect to doping. Finally, we show that non-polar surfaces have low formation energies, suggesting easy cleavage along certain directions.
authors.affiliation: Department of Physics, National Technical University of Athens, GR-15780 Athens, Greece.
authors.forename: Leonidas
authors.initials: L
authors.lastname: Tsetseris