Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 862, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2020.158017
Keywords
AlN; Acceptor; Co-doping; Formation energy; DFT
Categories
Funding
- Natural Science Foundation of China [21573037, 21873017, 11704062, 51732003]
- China Postdoctoral Science Foundation [2013M541283]
- Natural Science Foundation of Jilin Province [20190201231JC]
- 111 Project [B13013]
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Aluminum nitride (AlN) as a new-generation ultraviolet light source has attracted great interest, with the urgent need to improve its p-type conductivity. Through first-principles calculations, Zn and F co-doping is proposed as an effective strategy to achieve excellent p-type AlN. The study showcases the significant impact of Zn and F co-doping on enhancing the solubility of Zn acceptor and carrier concentration for improved p-type conductivity, supported by analysis of the projected density of states.
Aluminum nitride (AlN), as a new-generation ultraviolet light source, has drawn tremendous interest recently. However, one of the urgent problems is to improve its p-type conductivity. In this work, we propose that Zn and F co-doping is an effective strategy to achieve excellent p-type AlN through first-principles calculations. Nine transition metal (TM) elements from group 10-12 are selected to explore the potential dopants. Zn-Al shows the lowest defect formation energy and transition level among the considered TMs. Interestingly, there is a closely relation between the strength of p-d hybridization and defect formation energy in the considered TM dopants. On the other hand, Zn and F co-doping (F-N-3Zn(Al)) further decreases the defect formation energy and transition level, remarkably enhancing the solubility of Zn acceptor and carrier concentration (i.e. excellent p-type conductivity). These results are rationalized through the analysis of the projected density of states of doped systems. (C) 2020 Elsevier B.V. All rights reserved.
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