Computational prediction of Y-doped Cd2Sb2O7 as a competitive Sb-based n-type Transparent Conducting Oxide

Transparent conducting oxides (TCOs) with diverse band alignments are essential for next-generation optoelec- tronic devices, where precise energy level matching and carrier type control are critical for efficient performance. In this work, we computationally predict that Y-doped Cd2Sb2O7 is a promising new n-type TCO candidate. Using hybrid density functional theory (DFT), we show that Y substitution introduces resonant donor states high above the conduction band minima, leading to high mobility and high electron conductivity while maintaining optical transparency in the visible range. This study reinforces the potential of Sb(V)-based oxides for expanding the functional landscape of TCO materials, and emphasizes the value of full defect chemistry prediction in computational design of new optoelectronic materials.