Tuning the work function in transition metal oxides and their heterostructures

2016/04/19 by Zhicheng Zhong, P. Hansmann, Philipp Hansmann · 2 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemistry #Composite material #Computer science #Electron #Electronic and Structural Properties of Oxides #Electronics #Engineering physics #Function (biology) #Heterojunction #Interface (matter) #Magnetic and transport properties of perovskites and related materials #Materials science #Mechanical engineering #Metallurgy #Nanotechnology #Optoelectronics #Oxide #Perovskite (structure) #Physical chemistry #Physics #Semiconductor materials and devices #Surface energy #Thermionic emission #Transition metal #Work (physics) #Work function #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.93.235116

published as PhysRevB.93.235116 (2016)

arxiv created 2016/04/19 · openalex publication_date 2016/06/08 · arxiv updated 2016/06/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface and surface phenomena rather than bulk properties are key. One of the most fundamental qualities of a material-vacuum interface is the energy required to transfer an electron across this boundary, i.e., the work function. It is a crucial parameter for numerous applications, including organic electronics, field electron emitters, and thermionic energy converters. Being generally very resistant to degradation at high temperatures, transition metal oxides present a promising materials class for such devices. We have performed a systematic study for perovskite oxides that provides reference values and, equally important, reports on materials trends and the tunability of work functions. Our results identify and classify dependencies of the work function on several parameters including specific surface termination, surface reconstructions, oxygen vacancies, and heterostructuring.

Citations

• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Electronegativity is the average one-electron energy of the valence-shell electrons in ground-state free atoms
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Self-interaction correction to density-functional approximations for many-electron systems
• Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries

Cited by

• Discovery and Engineering of Low Work Function Perovskite Materials
• Work function and surface stability of tungsten-based thermionic electron emission cathodes