Diffusion of E centers in germanium predicted using GGA+U approach
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2011-08-18
Print Publication Date2011-08-15
Permanent link to this recordhttp://hdl.handle.net/10754/315741
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AbstractDensity functional theory calculations (based on GGA+U approach) are used to investigate the formation and diffusion of donor-vacancy pairs (E centers) in germanium. We conclude that depending upon the Fermi energy,E centers that incorporate for phosphorous and arsenic can form in their neutral, singly negatively or doubly negatively charged states whereas with antimony only the neutral or doubly negatively charged states are predicted. The activation energies of diffusion are compared with recent experimental work and support the idea that smaller donor atoms exhibit higher diffusionactivation energies.
CitationTahini H, Chroneos A, Grimes RW, Schwingenschlögl U, Bracht H (2011) Diffusion of E centers in germanium predicted using GGA+U approach. Appl Phys Lett 99: 072112. doi:10.1063/1.3625939.
JournalApplied Physics Letters