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.