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Detection of novel Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films

Authors: T. Schwarz, M.A.L. Marques, S. Botti, M. Mousel, A. Redinger, S. Siebentritt, O. Cojocaru-Mirédin, D. Raabe, and P.-P. Choi

Ref.: Appl. Phys. Lett. 107, 172102 (2015)

Abstract: Cu2ZnSnSe4 thin-films for photovoltaic applications are investigated using combined atom probe tomography and ab initio density functional theory. The atom probe studies reveal nano-sized grains of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 composition, which cannot be assigned to any known phase reported in the literature. Both phases are considered to be metastable, as density functional theory calculations yield positive energy differences with respect to the decomposition into Cu2ZnSnSe4 and ZnSe. Among the conceivable crystal structures for both phases, a distorted zinc-blende structure shows the lowest energy, which is a few tens of meV below the energy of a wurtzite structure. A band gap of 1.1 eV is calculated for both the Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases. Possible effects of these phases on solar cell performance are discussed.

Citations: 5 (Google scholar)

DOI: 10.1063/1.4934847

Bibtex:

@article{Schwarz_2015,
	doi = {10.1063/1.4934847},
	url = {https://doi.org/10.1063%2F1.4934847},
	year = 2015,
	month = {oct},
	publisher = {{AIP} Publishing},
	volume = {107},
	number = {17},
	pages = {172102},
	author = {Torsten Schwarz and Miguel A. L. Marques and Silvana Botti and Marina Mousel and Alex Redinger and Susanne Siebentritt and Oana Cojocaru-Mir{\'{e}}din and Dierk Raabe and Pyuck-Pa Choi},
	title = {Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films},
	journal = {Applied Physics Letters}
}