We propose an explanation for the origin of n-type electrical conductivity inSnO2 based on the results obtained from the DFT+U simulations. Two competi-tive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, havebeen considered at different positions within the crystalline lattice in order tofind out the equilibrium configurations and to analyze corresponding density ofstates (DOS) patterns along with the electron localization function (ELF). It hasbeen demonstrated that hydrogen could be solely responsible for the n-type con-ductivity whereas the oxygen vacancy appears to have not a notable influenceupon it. The computational analysis is backed up by some experimental data forundoped tin dioxide.

Doping of SnO2 with H atoms: An alternative way to attain n-type conductivity

CARINI, Manuela;
2016

Abstract

We propose an explanation for the origin of n-type electrical conductivity inSnO2 based on the results obtained from the DFT+U simulations. Two competi-tive intrinsic point defects, namely oxygen vacancy and hydrogen impurity, havebeen considered at different positions within the crystalline lattice in order tofind out the equilibrium configurations and to analyze corresponding density ofstates (DOS) patterns along with the electron localization function (ELF). It hasbeen demonstrated that hydrogen could be solely responsible for the n-type con-ductivity whereas the oxygen vacancy appears to have not a notable influenceupon it. The computational analysis is backed up by some experimental data forundoped tin dioxide.
Computational analysis; N-type conductivity; Equilibrium configuration
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11770/132953
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