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H-stabilized shallow acceptors in N-doped ZnO
D. Y. Yong1; H. Y. He1; Z. K. Tang2,3; Su-Huai Wei4,5; B. C. Pan1
2015-12-16
Source PublicationPhysical Review B - Condensed Matter and Materials Physics
ISSN1550-235X
Volume92Issue:23
Other Abstract

The origin of the p-type conductivity in N-doped ZnO has been a long standing puzzle for many years because isolated NO is considered to be a deep acceptor. Recently, the p-type doping has been attributed to the shallow acceptor NO−VZn complex that is supposedly being converted from a NZn−VO complex at the Zn-terminated surface [L. Liu et al.Phys. Rev. Lett. 108, 215501 (2012)]. By performing first-principles calculations, we demonstrate that the p-type NO−VZn pair is easy to form in bulk N-doped ZnO through the charge transfer and acceptor-acceptor level repulsion without the need of the special growth surface. More importantly, the NO−VZn pair can be further stabilized through hydrogenation, forming the more stable shallow acceptor complexes (NO−nH)−VZn (n=1−2) with an ionization energy of less than 162 meV, in good agreement with the experiment. These new shallow acceptor complexes are proposed to be responsible for the p-type conductivity of the N-doped ZnO.

DOI10.1103/PhysRevB.92.235207
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000366494800005
PublisherAMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844
Scopus ID2-s2.0-84950341484
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Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorB. C. Pan
Affiliation1.Key Laboratory of Strongly-Coupled Quantum Matter Physics, Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China
2.The Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau, China
3.State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China
4.National Renewable Energy Laboratory, Golden, Colorado 80401, USA
5.Beijing Computational Science Research Center, Beijing 100094, China
Recommended Citation
GB/T 7714
D. Y. Yong,H. Y. He,Z. K. Tang,et al. H-stabilized shallow acceptors in N-doped ZnO[J]. Physical Review B - Condensed Matter and Materials Physics, 2015, 92(23).
APA D. Y. Yong., H. Y. He., Z. K. Tang., Su-Huai Wei., & B. C. Pan (2015). H-stabilized shallow acceptors in N-doped ZnO. Physical Review B - Condensed Matter and Materials Physics, 92(23).
MLA D. Y. Yong,et al."H-stabilized shallow acceptors in N-doped ZnO".Physical Review B - Condensed Matter and Materials Physics 92.23(2015).
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