Screening ASb 2 O 6 (A = Mg, Ca, Sr, Ba, or Cd) for High-Performance Transparent Conducting Oxides

High Resolution Image Download MS PowerPoint Slide Transparent conducting oxides (TCOs) play an indispensable role in modern optoelectronic technologies. However, industry primarily relies on a limited range of n -type oxides, severely constraining the design flexibility and optimization of optoelectronic device architectures. Expanding the range of known TCOs would significantly broaden the available electron affinities, facilitating precise energetic matching and thereby enhancing device performance. Recently, Sb(V)-based oxides have emerged as promising candidates, introducing an unexplored class of potential TCOs. In this study, we performed a computational screening of the ASb 2 O 6 series (A = Mg, Ca, Sr, Ba, or Cd) to identify promising TCO candidates. Our analysis reveals that Ga-doped MgSb 2 O 6 has a moderate carrier concentration of around 10 17 cm –3, which can be further enhanced with higher annealing temperatures, while Y-doped CdSb 2 O 6 is predicted to be a degenerate TCO. Experimental characterization of solid-state synthesized Y-doped CdSb 2 O 6 powders corroborates these computational predictions, where Y incorporation leads to a Burstein–Moss widening of the optical band gap and a 0.1 eV shift of XPS core levels to higher binding energies, confirming a Fermi-level rise due to n -type doping. In addition, the resonant nature of Y Cd preserves high mobility and reinforces the material’s strong potential for practical applications in next-generation optoelectronic devices.