Computer Screening of Dopants for the Development of New SnO₂‑Based Transparent Conducting Oxides

Abstract

Transparent conducting oxides (TCOs) are unique materials with high electrical conductivity and optical transparency and have been extensively used in optoelectronic devices. However, the prototype n-type TCO, Sn-doped In₂O₃ (ITO), is limited by the rarity and high cost of indium. In contrast, SnO₂ is a promising alternative candidate, which is a low-cost and nontoxic material and also exhibits electrical and optical properties, compared to those of ITO. Here, we present a first-principles-based computer screening system to search for suitable dopants for monodoping or codoping SnO₂ to develop new SnO₂-based TCO materials. The screening is based on an efficient and reliable way of calculating the effective mass, the band gap, the formation energy, and the binding energy. The outcomes of the screening include all already known successful SnO₂-based TCO materials (Sb-doped SnO₂, ATO; F-doped SnO₂, FTO) and also some new ones (P-doped SnO₂, PTO; F and P codoped SnO₂, FPTO), which would be hopeful materials of interest for further experimental validation