Experimental and Theoretical Study of Stable and Metastable Phases in Sputtered CuInS2

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QC 20230327
The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to the potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable and metastable phases forming in CuInS2 (CIS) thin films. Ab initio calculations are performed to obtain formation energies, X-ray diffraction (XRD) patterns, and Raman spectra of CIS polytypes and related compounds. Multiple CIS structures with zinc-blende and wurtzite-derived lattices are identified and their XRD/Raman patterns are shown to contain overlapping features, which could lead to misidentification. Thin films with compositions from Cu-rich to Cu-poor are synthesized via a two-step approach based on sputtering from binary targets followed by high-temperature sulfurization. It is discovered that several CIS polymorphs are formed when growing the material with this approach. In the Cu-poor material, wurtzite CIS is observed for the first time in sputtered thin films along with chalcopyrite CIS and CuAu-ordered CIS. Once the wurtzite CIS phase has formed, it is difficult to convert into the stable chalcopyrite polymorph. CuIn5S8 and NaInS2 accommodating In-excess are found alongside the CIS polymorphs. It is argued that the metastable polymorphs are stabilized by off-stoichiometry of the precursors, hence tight composition control is required.

Sopiha, Kostiantyn V.Uppsala universitet,Solcellsteknik(Swepub:uu)kosso407 (författare)
Persson, ClasKTH,Processer,Univ Oslo, Ctr Mat Sci & Nanotechnol, Dept Phys, Box 1048, NO-0316 Oslo, Norway.;Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u16hf74r (författare)
Platzer Björkman, Charlotte,1976-Uppsala universitet,Solcellsteknik(Swepub:uu)chpla516 (författare)
Edoff, Marika,1965-Uppsala universitet,Solcellsteknik(Swepub:uu)maribode (författare)
Uppsala universitetSolcellsteknik (creator_code:org_t)

Av författaren/redakt...: Larsen, Jes K.; Sopiha, Kostiant ...; Persson, Clas; Platzer Björkman ...; Edoff, Marika, 1 ...

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