TY - GEN
T1 - Electronic and structural properties of the surfaces and interfaces of indium oxide
AU - Walsh, Aron
PY - 2011
Y1 - 2011
N2 - Indium sesquioxide is a transparent conducting oxide material widely used in solar cell and solid-state lighting devices. Following our recent successes in modeling the electronic and defect properties of In 2O 3, we report an investigation of the surface physics of this material. In the ground-state bixbyite phase, the surface energies follow the order (100)>(110)>(111), with the charge neutral (111) termination being the lowest energy cleavage plane; the same ordering preferences have been established for materials adopting the parent fluorite (AB 2) structure. Our first-principles predictions, based on density functional theory, are confirmed through collaboration with the group of Russell Egdell at Oxford University, who grew epitaxial In 2O 3 single crystals on lattice matched (100),(110) and (111) Y-stabilized zirconia substrates, and observed that (111) facets spontaneously form on other low index terminations. Furthermore, we have performed work function analysis of the low index In 2O 3 surfaces using a hybrid density functional, which is found to be in very good agreement with recent experiments.
AB - Indium sesquioxide is a transparent conducting oxide material widely used in solar cell and solid-state lighting devices. Following our recent successes in modeling the electronic and defect properties of In 2O 3, we report an investigation of the surface physics of this material. In the ground-state bixbyite phase, the surface energies follow the order (100)>(110)>(111), with the charge neutral (111) termination being the lowest energy cleavage plane; the same ordering preferences have been established for materials adopting the parent fluorite (AB 2) structure. Our first-principles predictions, based on density functional theory, are confirmed through collaboration with the group of Russell Egdell at Oxford University, who grew epitaxial In 2O 3 single crystals on lattice matched (100),(110) and (111) Y-stabilized zirconia substrates, and observed that (111) facets spontaneously form on other low index terminations. Furthermore, we have performed work function analysis of the low index In 2O 3 surfaces using a hybrid density functional, which is found to be in very good agreement with recent experiments.
KW - Defects
KW - Density Functional Theory
KW - ITO
KW - Metal Oxides
KW - Solar Cells
UR - http://www.scopus.com/inward/record.url?scp=84855476600&partnerID=8YFLogxK
U2 - 10.1063/1.3666319
DO - 10.1063/1.3666319
M3 - Conference contribution
AN - SCOPUS:84855476600
SN - 9780735410022
T3 - AIP Conference Proceedings
SP - 189
EP - 190
BT - Physics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
T2 - 30th International Conference on the Physics of Semiconductors, ICPS-30
Y2 - 25 July 2010 through 30 July 2010
ER -