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Codoping Er‐N to Suppress Self‐Compensation Donors for Stable p ‐Type Zinc Oxide
Author(s) -
Ouyang Yifang,
Meng Zhisen,
Mo Xiaoming,
Chen Hongmei,
Tao Xiaoma,
Peng Qing,
Du Yong
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201800133
Subject(s) - zinc , materials science , band gap , erbium , doping , impurity , redshift , ultraviolet , optoelectronics , acceptor , shallow donor , oxide , condensed matter physics , chemistry , physics , organic chemistry , quantum mechanics , galaxy , metallurgy
Stable p ‐type doping of zinc oxide (ZnO) is an unsolved but critical issue for ultraviolet optoelectronic applications despite extensive investigations. Here, an Er‐N codoping strategy for defect engineering of ZnO to suppress the self‐compensation of the donor‐type intrinsic point defects (IPDs) over the acceptor‐type ones is proposed. Via first‐principles calculations, the influence of nitrogen and erbium concentration on the stability of ZnO is investigated. The complex (Er Zn ‐ m N O ) consisting of multiple substitutional N on O sites and one substitutional Er on Zn site is a crucial stabilizer. With an increase of the concentration of N, the absorption edges redshift to lower energy due to the impurity band broadening in the bandgap. The results suggest that codoping Er‐N into the ZnO matrix is a feasible way to manufacture stable p ‐type ZnO.