First-principles study of vacancy-assisted impurity diffusion in ZnO | Zendy

Daniel Steiauf | Zendy; John L. Lyons | Zendy; Anderson Janotti | Zendy; Chris G. Van de Walle | Zendy

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First-principles study of vacancy-assisted impurity diffusion in ZnO

Author(s) -

Daniel Steiauf,

John L. Lyons,

Anderson Janotti,

Chris G. Van de Walle

Publication year - 2014

Publication title -

apl materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.571

H-Index - 60

ISSN - 2166-532X

DOI - 10.1063/1.4894195

Subject(s) - vacancy defect , annealing (glass) , materials science , impurity , density functional theory , diffusion , chemical physics , binding energy , activation energy , condensed matter physics , crystallography , chemistry , thermodynamics , computational chemistry , atomic physics , metallurgy , physics , organic chemistry

Group-III elements act as donors in ZnO when incorporated on the Zn site. Their incorporation and behavior upon annealing is governed by diffusion, which proceeds mainly through a vacancy-assisted process. We report first-principles calculations for the migration of Al, Ga, and In donors in ZnO, based on density functional theory using a hybrid functional. From the calculated migration barriers and formation energies, we determine diffusion activation energies and estimate annealing temperatures. Impurity-vacancy binding energies and migration barriers decrease from Al to In. Activation energies for vacancy-assisted diffusion are lowest for In and highest for Al

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