Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO2
Jiayuan Wang,
Sixin Kang,
Yu Chen
et al.
Abstract:Based on the density functional theory, the defective band structures (DBSs), ionization energy and formation energy for Niobium (Nb), Molybdenum (Mo) and Tungsten (W)-doped SnO2 are calculated. The DBSs show Nb, Mo and W substituting Sn (labeled as NbSn, MoSn and WSn) could form the localized impurity states which are above the conduction band minimum (CBM). These characteristics can be attributed to the energy of dopants′ d-orbitals are much higher than that of Sn-s and -d orbital as well as O-2p orbitals, a… Show more
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