6533b836fe1ef96bd12a1b84

RESEARCH PRODUCT

Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4

Hossein MirhosseiniClaudia FelserElaheh GhorbaniJanos KissThomas D. Kühne

subject

CrystallographyChemistryImpurityAb initio quantum chemistry methodsBand gapInorganic chemistryElectronic structureElectronic band structureHybrid functional

description

We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.

yearjournalcountryeditionlanguage
2015-06-012015 IEEE 42nd Photovoltaic Specialist Conference (PVSC)
https://doi.org/10.1109/pvsc.2015.7356099