First-principles analysis of the structural and electronic properties of Cd-doped ZnO
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Abstract
Using first-principles density functional theory (DFT), we have investigated the effects of substituting Zn atoms with Cd on the structural and electronic properties of ZnO-based supercell models. The calculations show that Cd substitution induces local crystal distortions and modifies the electronic band structure. The emergence of Cd-related electronic states near the band edges results in a narrowing of the band gap.
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