Journal
NPJ COMPUTATIONAL MATERIALS
Volume 5, Issue -, Pages -Publisher
SPRINGERNATURE
DOI: 10.1038/s41524-018-0145-0
Keywords
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Funding
- National Natural Science Foundation of China [11874171, 11504368, 61775077, 11704111]
- Department of Energy [DE-SC0002623]
- Open Project of Key Laboratory of Polyoxometalate Science of Ministry of Education (NENU)
- State Key laboratory of Supramolecular Structure and Materials (JLU) [SKLSSM201818]
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The ionization of dopants is a crucial process for electronics, yet it can be unexpectedly difficult in two-dimensional materials due to reduced screening and dimensionality. Using first-principles calculations, here we propose a dopant ionization process for two-dimensional semiconductors where charge carriers are only excited to a set of defect-bound band edge states, rather than to the true band edge states, as is the case in three-dimensions. These defect-bound states have small enough ionization energies but large enough spatial delocalization. With a modest defect density, carriers can transport through band by such states.
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