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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study
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Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl2O4: A DFT+U Study

机译：CoAl2O4固有缺陷和铁掺杂的电子，能量和化学效应：DFT + U研究

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摘要

The spinel cobalt aluminate has gained interest as a potential photoelectrochemical catalyst for the renewable production of hydrogen. Using band structure theory, we determine the energetics of possible intrinsic point defects in spinel CoAl2O4 and analyze their effect on its electronic and chemical properties. Extrinsic Fe-doping is also examined. Cation vacancies are found to be shallow acceptors, but their formation energy is sensitive to the growth conditions; an oxygen rich environment is required to enhance the p-type conductivity. Fe is an isovalent substituent on the Co (Al) site, exhibiting a preference for octahedral coordination, and forms a deep donor (acceptor) level near the center of the band gap, corresponding to a Fe(II) to Fe(III) transition.
机译：尖晶石铝酸钴已成为潜在的光电化学催化剂，可再生生产氢气。使用能带结构理论，我们确定了尖晶石CoAl2O4中可能的固有点缺陷的能量，并分析了其对电子和化学性质的影响。还检查了非本征铁掺杂。发现阳离子空位是浅受体，但它们的形成能对生长条件敏感。需要富氧环境以增强p型电导率。 Fe是Co（Al）位上的等价取代基，表现出对八面体配位的偏爱，并在带隙中心附近形成深的供体（受体）能级，对应于Fe（II）到Fe（III）的跃迁。

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