Current browse context:
cond-mat.mtrl-sci
Change to browse by:
References & Citations
Condensed Matter > Materials Science
Title: Four-electron Negative-U Vacancy Defects in Antimony Selenide
(Submitted on 9 Feb 2023)
Abstract: The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the case of four-carrier transitions for both vacancy defects in Sb2Se3. A global structure searching strategy is employed to explore the defect energy landscape from first-principles, revealing previously-unrealized configurations which facilitate a major charge redistribution. Thermodynamic analysis of the accessible charge states reveals a 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, with impact on its usage in solar cells. To the best of our knowledge, four-electron negative-U behavior has not been previously explored in this or other compounds. The unusual behavior is facilitated by valence alternation, a reconfiguration of the local bonding environments, characteristic of both Se and Sb.
Link back to: arXiv, form interface, contact.