First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion
Results in Physics(2022)
摘要
•The energy barriers for dopant migration are low leading to uniform distribution.•The dopants at the substitutional site have strong interaction with the host.•The dopants introduce extra occupied and unoccupied states in the band gap.
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关键词
CuI,Doping,Diffusion,Electronic properties
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