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Origin of High Mobility in Molybdenum-Doped Indium Oxide

DOI: 10.1021/cm503896h DOI Help

Authors: Davinder Bhachu (Department of Chemistry, University College London) , David O. Scanlon (Department of Chemistry, University College London; Diamond Light Source) , Gopinathan Sankar (Department of Chemistry, University College London) , T. D. Veal (School of Physical Sciences, University of Liverpool) , Russell George Egdell (Chemistry Research Laboratory, University of Oxford) , Giannantonio Cibin (Diamond Light Source) , Andrew Dent (Diamond Light Source Ltd) , Caroline E. Knapp (Department of Chemistry, University College London) , Claire J. Carmalt (Department of Chemistry, University College London) , Ivan Parkin (Department of Chemistry, University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry of Materials , VOL 27 (8) , PAGES 2788 - 2796

State: Published (Approved)
Published: April 2015
Diamond Proposal Number(s): 4944

Abstract: Molybdenum-doped indium oxide (IMO) thin films prepared by aerosol-assisted chemical vapor deposition (AACVD) show significantly improved charge carrier mobilities as compared to nominally undoped films prepared by the same technique. The basis for this very unusual behavior has been investigated by density functional theory calculations using a hybrid Hamiltonian, mobility modeling, X-ray photoemission, and X-ray absorption spectroscopies. In contrast to previous claims that Mo acts as a three-electron donor, it is shown that substitutional Mo traps two electrons in localized states falling within the bulk bandgap and thus Mo is a simple one-electron donor. At the same time, there is very little hybridization of Mo 4d states with In 5s states at the bottom of the conduction band. This results in conduction that is spatially separated to some degree from the donors, giving rise to significantly reduced ionized impurity scattering, enhancing the carrier mobility. This is in contrast to Sn-doped In2O3 where the conduction band minimum has significant Sn 5s character, resulting in regular ionized impurity scattering.

Subject Areas: Materials, Chemistry

Instruments: B18-Core EXAFS