Effect of Surface Structure on Workfunction and Schottky-Barrier Height in Srruo3/Srtio3 (001) Heterojunctions

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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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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IITH Creators:
IITH CreatorsORCiD
Niranjan, Manish KUNSPECIFIED
Item Type: Conference or Workshop Item (Paper)
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 16 Dec 2014 10:04
Last Modified: 10 Nov 2017 05:40
URI: http://raiith.iith.ac.in/id/eprint/1132
Publisher URL: https://doi.org/10.1063/1.4872466
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