A COMPUTER MODELING STUDY OF DEFECT AND DOPANT STATES IN SNO2

We present results of a computer modeling study of the technologically important material SnO2. We concentrate on the properties of defects and dopants and show first that vacancy energies are high, leading to limited deviations from stoichiometry. Second, we find that both vacancy and interstitial (self-compensating) modes of solution may have low energies for low valence dopants. Oxidation ofp-type doped material is found to be endothermic, hence poor conductivity is expected. In contrast we calculate thatn-type doped samples can be exothermically reduced, and would consequently predict high conductivity for such materials. © 1990 Academic Press, Inc. All rights reserved.