Journal
JOURNAL OF APPLIED PHYSICS
Volume 111, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4728232
Keywords
-
Categories
Funding
- MRSEC of the US National Science Foundation (US-NSF) [DMR-0819885]
- University of Minnesota (UMN)
- NSF [EAR-0810272]
- Directorate For Geosciences
- Division Of Earth Sciences [0810272] Funding Source: National Science Foundation
Ask authors/readers for more resources
Using density functional theory, we calculated the electronic structure, the lattice dynamics, and the Raman spectra of Cu2ZnSn(S1-xSex)(4), (CZTSSe) an emerging photovoltaic material for thinfilm solar cells. In particular, we investigated the effects of the local arrangement of S and Se within the unit cell on the electronic properties of these materials. We find that the S-to-Se ratio (e. g., x) and the spatial distribution of the anions in the unit cell can significantly alter the band structure. In particular, the S-to-Se ratio and anion distribution determine the energy splitting between the electronic states at the top of the valence band and the hole mobility in CZTSSe alloys and solar cells. Moreover, we find that x-ray diffraction patterns and phonon dispersion curves are sensitive to the local anion ordering. The predicted Raman scattering frequencies and their variation with x agree with experimentally determined values and trends. (C) 2012 American Institute of Physics. [http://dx. doi. org/10.1063/1.4728232]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available