V, Sampath Kumar and Niranjan, Manish K
(2014)
Effect of Surface Structure on Workfunction and Schottky-Barrier Height in Srruo3/Srtio3 (001) Heterojunctions.
In: Journal of Applied Physics, 7 May 2014.
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Abstract
We present an ab-initio theoretical study of work functions and surface energies of SrRuO3 (001) surfaces and Schottky-barrier heights (SBHs) at various interfaces in SrRuO3/SrTiO3 (001) heterostructure within the framework of the density-functional theory. The SrRuO3 workfunctions are found to exhibit strong dependence on surface terminations. The workfunction of two defect-free SrRuO3 (001) surface terminations, viz., SrO and RuO2, differ by as much as 2.37eV. The p-type SBH at the RuO2/SrO/TiO2 interface is calculated to be 1.27eV. The substitution of interfacial SrO layer by isoelectronic BaO layer induces small change in the p-SBH (∼0.06eV). However, the p-SBH is reduced significantly (∼0.5eV) as the RuO2 layer is substituted by MnO2 layer due to large change in the interfacial dipole. The p-SBH at different interfaces in SrRuO 3/SrTiO3 structures are also estimated using semi-empirical metal-induced-gap-states (MIGS) model. The estimated values are found to be larger by ∼2eV than those obtained using ab-initio method, rendering the validity of MIGS model questionable in the prediction of SBH in all-oxide metal/dielectric heterojunctions. The modification of SBH by interfacial doping offers the possibility of contact resistance control in SrRuO3/SrTiO3 heterostructures and related devices
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