Studies on structural, electronic and optical properties of SnO2 doped with nitrogen, chloeine, antimony and indium

Abstract

SnO2 has recently attracted a great deal of interest due to its many technological applications, including in solar cells as it possesses advantageous optical and electrical characteristics, outstanding chemical stability, and thermal stability. However, the photocatalytic activity and charge carrier mobility are constrained by the large band gap. A cost-effective and efficient method for reducing the SnO2 band gap and increasing the potential for photocatalytic applications is doping with different elements. Examining how mono-doping and co-doping impact the electronic, structural, electrical, and optical characteristics of the SnO2 supercell structure, the current theoretical study used Density Functional Theory (DFT) calculations of different metal and nonmetals (N, Cl, In, and Sb) and (N-Cl and In-Sb) as dopants and co-dopants, respectively. The results show that due to the band gap narrowing and the existence of impurity levels in the band gap, all mono-doped and co-doped SnO2 exhibit some small redshift. The results of the trials and the calculated optical characteristics, such as the dielectric function, reflectivity, absorption coefficient, and energy-loss spectrum, are in good agreement. According to the predicted absorption coefficient, doped SnO2 has a noticeable band of absorption. Doped SnO2 exhibits superior absorption in the visible area of the electromagnetic spectrum than undoped, In-doped, Sb-doped, and In-Sb co-doped SnO2.