title: A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals.
abstract: We examine the electronic properties of Sb and F doped SnO2 nanocrystals up to 2.4 nm in diameter. A real-space pseudopotential implementation of density functional theory is employed within the local density approximation. We calculate electron binding energies and dopant formation energies as function of nanocrystal size, dopant concentration, and dopant species. Structural changes for different dopant species are also investigated. Our study should provide useful information for the design of transparent conducting oxides at the nanoscale.
authors: Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
authors: Minjung
authors: M
authors: Kim
authors: Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA.
authors: Noa
authors: N
authors: Marom
authors: Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
authors: N
authors: N
authors: Scott Bobbitt
authors: Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.
authors: James R
authors: JR
authors: Chelikowsky