Indium doped SnO2 nanostructures preparation and properties supported by DFT study

Indium doped tin dioxide nanostructures are investigated using experimental and theoretical techniques. XRD, UV-Vis and Raman spectroscopy are used to examine indium doped SnO2 nanostructures with various doping ratios. On the other hand Density functional theory (DFT) is used to check and compare lattice constants, energy gaps and vibrational properties. Large unit cell and previously suggested pyramid clusters of metal dioxides are applied to doped SnO2 and tested to manifest properties of different pure and doping stoichiometries. SnO2 clusters results show oxygen-deficient stoichiometry in agreement with experiment and previous literature. Experimental results of In doped SnO2 show and increase of lattice constants and a decrease of energy gap. The same trend is observed using DFT calculations for energy gap. Theoretical Large unit cell results show nearly the same lattice constant before and after In doping that indicate a change in experimental stoichiometry due to doping. The highest Raman peek at 581 cm−1 encounter blue shifting to 585 cm−1 due to In doping using DFT cluster calculations in comparison with 563-582 cm−1 experimental shift.