Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb₂O₅

Abstract

Transparent conducting oxides (TCOs) possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. However, their heavy dependence on a small number of established materials limits the range of devices that they can support. The discovery and development of additional wide bandgap oxides that can be doped to exhibit metallic-like conductivity are therefore necessary. In this work, we use hybrid density functional theory to identify a binary Sb(V) system, Sb 2 O 5 , as a promising TCO with high conductivity and transparency when doped with fluorine. We conducted a full point defect analysis, finding F-doped Sb 2 O 5 to exhibit degenerate n-type transparent conducting behavior. The inherently large electron affinity found in antimony oxides also widens their application in organic solar cells. Following our previous work on zinc antimonate, this work provides additional support for designing Sb(V)-based oxides as cost-effective TCOs for a broader range of applications.

Oxygen Dimerization as a Defect-Driven Process in Bulk LiNiO2

“…The dimer structure is found to be lower energy, and this result holds in the presence of excess Ni (see Section 2 in the Supporting Information). Formulated as a defect reaction relative to the layered structure, this can be described as normalN normali normalNi × + 2 normalO normalO × → normalNi normali • • + 2 normalO normalO • + V normalNi ⁗ Anions carrying excess charge dimerizing and leading to more-stable defect configurations is common not only in oxides, − but also more broadly, ,, and is, of course, observed in lithium-rich cathode materials. ,,, This process is driven by excess holes localized on nearby oxygen ions that stabilize by forming an O–O bond. We further characterize this dimer as “molecular O 2 -like”, because of a relaxed bond length of 1.208 Å and an average magnetic moment over the two constituent oxygens of 0.761 μ B closely matching the corresponding values of triplet O 2 .…”