Prediction of the p-type and n-type properties of X2TeOy (X=Li, Na, K, Rb, Cs, y=3,4) and study of their structural, electronic, transport and optical properties: A density functional theory study

Abstract

The article is based on density functional theory to study the transparent conductivity of alkali metal-regulated wide band gap Te oxide X₂TeO_y (X = Li, Na, K, Rb, Cs, y = 3,4), and screen out 7 n-type and 3 p-type TCO. The p-type hole mobility can reach 425.67 cm²V⁻¹S⁻¹, the theoretical value of conductivity reaches 1.36 × 10⁴ Scm⁻¹, and our research shows that the mobility is regulated by electronic structure and chemical bonds. These wide-band gap p-type materials are expected to fill the performance gap of p-type TCO and promote the development of transparent electronic devices.