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Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping
Alloying in the system Cu2ZnSnSe4–CuInSe2–ZnSe (CZTISe) is investigated experimentally and theoretically. The goal is to distinguish single-phase and multi-phase regions within the Cu2ZnSnSe4-2CuInSe2-4ZnSe pseudo-ternary phase diagram. CZTISe thin films are prepared by co-evaporation of the chemical elements and are investigated in real-time during growth using in situ angle dispersive X-ray diffraction. The focus is mainly on thin films along the Cu2ZnSnSe4–2CuInSe2 isopleth with small ZnSe addition as well as on films along the Cu2ZnSnSe4-4ZnSe isopleth with small CuInSe2 addition. For both cases, ab initio calculations with density-functional theory are performed to estimate the stability of the alloy with respect to the formation of secondary phases. Both in experiment and calculation, we find a surprisingly large single-phase region in the Cu2ZnSnSe4 corner of the pseudo-ternary phase diagram slightly off the Cu2ZnSnSe4-4ZnSe isopleth. This may help avoiding secondary phase formation under Zn-rich conditions and open up new possibilities for the application of CZTISe thin films in solar cells.