2010/02/25 by Julia E. Medvedeva, Chaminda L. Hettiarachchi
Chemistry · Materials Science · Physics and Astronomy · #Band gap #Chemical physics #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Dopant #Doping #Electronic and Structural Properties of Oxides #Electronic band structure #Electronic structure #Ga2O3 and related materials #Materials science #Optoelectronics #Physics #Wurtzite crystal structure #ZnO doping and properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.81.125116
published as Phys Rev B 81, 125116 (2010)
arxiv created 2010/02/25 · openalex publication_date 2010/03/17 · arxiv updated 2015/05/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The electronic properties of single- and multication transparent conducting oxides (TCOs) are investigated using first-principles density-functional approach. A detailed comparison of the electronic band structure of stoichiometric and oxygen deficient In2O3, \ensuremathα, and \ensuremathβ-Ga2O3, rock salt and wurtzite ZnO, and layered InGaZnO4 reveals the role of the following factors which govern the transport and optical properties of these TCO materials: (i) the crystal symmetry of the oxides, including both the oxygen coordination and the long-range structural anisotropy; (ii) the electronic configuration of the cation(s), specifically, the type of orbital(s)---s, p, or d---which form the conduction band; and (iii) the strength of the hybridization between the cation's states and the p states of the neighboring oxygen atoms. The results not only explain the experimentally observed trends in the electrical conductivity in the single-cation TCO, but also demonstrate that multicomponent oxides may offer a way to overcome the electron localization bottleneck which limits the charge transport in wide band-gap main-group metal oxides. Further, the advantages of aliovalent substitutional doping---an alternative route to generate carriers in a TCO host---are outlined based on the electronic band structure calculations of Sn, Ga, Ti, and Zr-doped InGaZnO4. We show that the transition metal dopants offer a possibility to improve conductivity without compromising the optical transmittance.