极化子
八面体
密度泛函理论
从头算
空位缺陷
价(化学)
钴
结晶学
化学
化学物理
材料科学
凝聚态物理
电子
无机化学
计算化学
物理
晶体结构
量子力学
有机化学
作者
Calvin Ku,Patrick H.‐L. Sit
标识
DOI:10.1021/acs.jpcc.3c02220
摘要
The nature of electron and hole polaron transport in the mixed valence cobalt(II,III) oxide Co3O4 in pristine conditions and with an oxygen vacancy are studied using Oxidation-State Constrained DFT (OS-CDFT). We find that the tetrahedral site repels electron polarons as hopping from a neighboring octahedral site toward the tetrahedral site is highly endothermic while hopping away toward a neighboring octahedral site is nearly instantaneous. Hence, electron polarons travel through bulk Co3O4 using pathways through only octahedral Co ions. In contrast, while the purely octahedral pathways remain the dominant pathway for hole polaron transport, the pathways involving both the octahedral and tetrahedral sites are still viable with about two thirds the rate of the octahedral pathways. Moreover, the purely octahedral pathway is enhanced with an oxygen vacancy for both the electron and hole polarons. On the other hand, pathways involving both the octahedral and tetrahedral sites are impeded in the presence of an oxygen vacancy for both the electron and hole polarons due to increased magnitude of driving forces.
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