|About this Abstract
||Materials Science & Technology 2012
||International Symposium on Defects, Transport and Related Phenomena
||Design of Spinel Oxides as Candidate p-Type Transparent Conductors
||Arpun R. Nagaraja, Nicola H. Perry, Thomas O. Mason, Tula R. Paudel, Haowei Peng, Andriy Zakutayev, John D. Perkins, David S. Ginley, Yezhou Shi, Joanna S. Bettinger, Michael F. Toney, Chengcheng Ma, Alexandra Navrotsky
|On-Site Speaker (Planned)
||Arpun R. Nagaraja
Spinel oxides (A<SUB>2</SUB>BO<SUB>4</SUB>) have recently been investigated as potential p-type transparent conductors (p-TCOs). First principles defect theory has found that anti-site defects (A<SUB>B</SUB>, B<SUB>A</SUB>) outnumber other point defects in these materials and are predominantly responsible for carrier generation and cation off-stoichiometry. We have utilized this relationship, as well as a number of experimental techniques like anomalous X-ray diffraction, neutron diffraction, and drop solution calorimetry to determine phase boundaries, solid solution regions, and site occupancies in Rh-Zn-O and Co-Zn-O spinels, finding excellent agreement between predicted and measured anti-site concentrations and hole densities. Based on this understanding, we established design principles to systematically guide our inverse design search for a new p-TCO. This theoretical search identified the Cr-Mn-O system as a promising TCO candidate, though extrinsic doping is required to achieve a reasonable carrier content. Implications for p-TCO design and performance will be discussed.