High tunability of the work function of (001) surface of ReO{sub 3} with O-vacancies: First principles analysis

Journal Article · Mon Jul 21 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4887521· OSTI ID:22308495

Suchitra, ^[1]; Pan, Jaysree ^[2]

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1. Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)
2. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)

Physical and chemical properties of transition metal oxides are central to the emerging field of oxide electronics. However, they are greatly influenced by defects, particularly, oxygen vacancies, which are always present in oxides. Here, we show how the control of oxygen vacancies at (001) surface of ReO{sub 3} can be used to tune its work function from 7 to 3 eV, based on first-principles density functional theoretical calculations of its structure, electronic and magnetic properties. The work function is shown to correlate directly with the stability of surface and exhibit a linear dependence on surface energy. We further assess the stability of ReO{sub 3} surface by determining its phonon dispersion, and explain how the surface stresses effectively strengthen structural instability leading to size dependence of its pressure dependent structural phase transitions observed experimentally. Our results highlight how significantly oxygen vacancies alter the work function of a metallic oxide and has important consequences to development of electronic devices and catalysts based on oxide heterostructures.

• OSTI ID: 22308495
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CATALYSTS
CHEMICAL PROPERTIES
CRYSTAL DEFECTS
DENSITY FUNCTIONAL METHOD
DISPERSIONS
ELECTRONIC EQUIPMENT
EV RANGE
INSTABILITY
MAGNETIC PROPERTIES
OXYGEN
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
RHENIUM OXIDES
STABILITY
STRESSES
SURFACE ENERGY
SURFACES
TRANSITION ELEMENTS
VACANCIES
WORK FUNCTIONS