Δημοσιεύσεις

Project Acronym: Q2D
Title: First-principles quantum-mechanical studies on two-dimensional (2D) and quasi-2D materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Copper thiocyanate: polytypes, defects, impurities, and surfaces
by Leonidas Tsetseris
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.
Reference:
Copper thiocyanate: polytypes, defects, impurities, and surfaces (Leonidas Tsetseris), In Journal of Physics: Condensed Matter, volume 28, 2016.
Bibtex Entry:
@article{0953-8984-28-29-295801,
 author = {Leonidas Tsetseris},
 title = {Copper thiocyanate: polytypes, defects, impurities, and surfaces},
 journal = {Journal of Physics: Condensed Matter},
 volume = {28},
 number = {29},
 pages = {295801},
 url = {http://stacks.iop.org/0953-8984/28/i=29/a=295801},
 doi = {10.1088/0953-8984/28/29/295801},
 year = {2016},
 bibyear = {2016},
 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.},
}