Abstract
The diffusion plays an important role in many applications when the impurities are employed to tune the semiconductor's electrical or optical properties, which make it essential to understand theoretically the microscopic mechanisms governing how dopant defects diffuse. Using first-principles calculations, we compare the diffusion behaviors and migration barriers of interstitial Cu , Ag , and Au atoms in II–VI compounds ZnSe . We consider interstitial diffusion mechanisms and calculate the corresponding activation energies. For noble atoms, we find that the interstitial mediated mechanism is the dominant one. We also find that the relative size of dopant atoms and constituent atoms of II–VI compounds is an important factor affecting the diffusion behaviors. The coupling in ZnSe between Cu d levels and unoccupied host s levels is not as strong as that in CdTe .
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