Journal
SCIENTIFIC REPORTS
Volume 5, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/srep12750
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Funding
- National Natural Science Foundation of China [61366007, 11164032, 61066005]
- Program for New Century Excellent Talents in University [NCET-12-1080]
- Applied Basic Research Foundation of Yunnan Province [2011CI003, 2013FB007]
- Program for Excellent Young Talents in Yunnan University
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The transition energies and formation energies of N, C, F, Cl, and S as substitutional dopants in Ag3PO4 are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our results show that NO and CO act as deep acceptors, F-O, Cl-O, and S-P act as shallow donors. NO and CO have high formation energies under O-poor condition therefore they are not suitable for p-type doping Ag3PO4. Though FO, ClO, and SP have shallow transition energies, they have high formation energies, thus F-O, Cl-O, and S-P may be compensated by the intrinsic defects (such as Ag vacancy) and they are not possible lead to n-type conductivity in Ag3PO4.
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