A first-principles study of the electronic and structural properties of Sb and F doped SnO{sub 2} nanocrystals

Journal Article · Wed Jan 28 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4906150· OSTI ID:22416057

Kim, Minjung; Scott Bobbitt, N. ^[1]; Marom, Noa ^[2]; Chelikowsky, James R. ^[3]

---

1. Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)
2. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118 (United States)
3. 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 (United States)

We examine the electronic properties of Sb and F doped SnO{sub 2} 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.

• OSTI ID: 22416057
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ANTIMONY COMPOUNDS
APPROXIMATIONS
BINDING ENERGY
CONCENTRATION RATIO
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
ELECTRONS
FLUORINE COMPOUNDS
FORMATION HEAT
NANOSTRUCTURES
POTENTIALS
TIN OXIDES