空位缺陷
锑
硒化物
再分配(选举)
电子
化学物理
材料科学
凝聚态物理
价(化学)
电荷(物理)
化学
硒
物理
有机化学
冶金
政治
法学
量子力学
政治学
作者
Xinwei Wang,Sean R. Kavanagh,David O. Scanlon,Aron Walsh
出处
期刊:Cornell University - arXiv
日期:2023-01-01
被引量:2
标识
DOI:10.48550/arxiv.2302.04901
摘要
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.
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