Journal
THIN SOLID FILMS
Volume 564, Issue -, Pages 331-338Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.tsf.2014.05.032
Keywords
Zinc nitride; First principles; Formation energy; Point defect; Cu family elements; Defect density of states; Bandgap structure
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Funding
- National Science Foundation (NSF) [CNS 0855134]
- NSF [CMMI 1234777, CMMI 0928440, CMMI 0933069]
- Ohio Supercomputer Center (OSC)
- Wright Center for PVIC of the State of Ohio
- University of Toledo
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1234777] Funding Source: National Science Foundation
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This paper presents the first principles, density functional theory, computations of pure zinc nitride (Zn3N2) and its doped counterparts with dopants of native elements (Zn, N) and copper family elements (Cu, Ag, Au). Atomic geometry, formation energy, and electronic structure of defects in Zn3N2 are also investigated. The formation energies of both native defects and copper family element impurities are predominantly affected by the chemical potential of different chemical species. The earlier experimental observation of electronic properties associated with nitrogen deficiency in Zn3N2 is consistent with the results of formation energy calculations. Point defects of copper family elements have an energetic preference to occupy a substitutional N site, rather than Zn or interstitial position at a special value of chemical potential of nitrogen. The calculation of defect density of states suggests that among all three copper family elements, copper is the most suitable candidate as a p-type dopant in Zn3N2. (C) 2014 Elsevier B.V. All rights reserved.
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