6533b85efe1ef96bd12bfb8f

RESEARCH PRODUCT

Theoretical study of Zn and Cd interstitials and substitutional interstitials in CuInSe2 via hybrid functional calculations

Janos KissGuido RomaClaudia Felser

subject

CrystallographyMaterials scienceTernary semiconductorschemistryInorganic chemistrychemistry.chemical_elementDensity functional theoryZincHybrid functional

description

We have investigated the formation of Zn and Cd interstitials in the CuInSe2 solar cell material via density-functional-theory (DFT) calculations by employing the HSE06 hybrid functional. The computed formation energies for Zn interstitials were in the range of 2.09-2.68 e V, and in the range of 2.04-2.25 eV for substitutional interstitials. In constrast, the formation energies of Cd interstitials and substitutional interstitials were between 1.85-2.75 eV and 2.41-2.64 eV, respectively. Thus, these results indicate, that Cd interstitials are more likely to be formed than Zn interstitials, and that in case of Zn inclusion into CuInSe2 Zn atoms will prefer to adopt substitutional interstitial arrangements.

yearjournalcountryeditionlanguage
2013-06-012013 IEEE 39th Photovoltaic Specialists Conference (PVSC)
https://doi.org/10.1109/pvsc.2013.6744860