Presentation Information
[10a-S1-6]Theoretical Investigation of Surface Orientation Dependent Donor Defect Formation in In2O3
〇Chitra Pandy1, Masaharu Kobayashi1 (1.The University of Tokyo)
Keywords:
Oxide Semiconductors,Oxide Material Properties,Defect Study,Density Functional Theory Calculations,Band Structure,Density of States
Indium oxide (In2O3)-based oxide semiconductors are promising channel materials for monolithic three-dimensional (M3D) integration and 3D memory applications due to their high electron mobility, wide bandgap, and low-temperature process compatibility. Oxygen vacancies (Vo) are among the dominant intrinsic donor defects in In2O3, and their formation is strongly influenced by surface atomic structure. In this study, density functional theory (DFT) calculations were performed to investigate the relationship among surface orientation, surface stability, and oxygen-vacancy formation on In2O3 (111), (110), and (100) surfaces. Surface energies indicate that the non-polar (111) surface is the most stable, whereas the polar (100)-O surface is the least stable. Calculated Vo formation energies exhibit a strong dependence on orientation. The lower vacancy formation energies and higher density of defect states on the (100)-O and (110) surfaces indicate enhanced donor activation and electron generation. These results demonstrate that surface orientation influences the oxygen-vacancy formation and donor generation, providing important insights for engineering the electrical properties of In2O3-based devices.