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The phenomenon of negative-U behavior, where a defect traps a second chargecarrier more strongly than the first, has been established in many hostcrystals. Here we report the case of four-carrier transitions for both vacancydefects in Sb2Se3. A global structure searching strategy is employed to explorethe defect energy landscape from first-principles, revealingpreviously-unrealized configurations which facilitate a major chargeredistribution. Thermodynamic analysis of the accessible charge states revealsa four-electron negative-U transition (delta q = 4) for both V_Se and V_Sb and,by consequence, amphoteric behavior for all intrinsic defects in Sb2Se3, withimpact on its usage in solar cells. To the best of our knowledge, four-electronnegative-U behavior has not been previously explored in this or othercompounds. The unusual behavior is facilitated by valence alternation, areconfiguration of the local bonding environments, characteristic of both Seand Sb.

Four-electron Negative-U Vacancy Defects in Antimony Selenide