Effect of particle size on optical and electrical properties of thin films - a simulation approach

This paper presents a simulated investigation of the relationship between surface roughness and particle size as well as the resulting impact of the both on the thin film's physical and optical properties. Non-porous thin films are created through computer simulation for a range of particle sizes following the random deposition with a surface relaxation approach. For the deposited thin films different fundamental parameters like transmittance, reflectance, absorption coefficients, frequency dependent dielectric constants, loss angle, refractive indices, optical band gap have all been calculated and in this process of calculation the fundamental values of two different materials; zinc oxide (ZnO and cadmium selenide (CdSe) are taken. It has been seen that when the particle sizes are comparable the calculated values of optical band gap of both ZnO and CdSe matches well with the experimental values of the same reported by others. This is probably the first effort to develop a direct relation between the particle size with different fundamental optical properties of different materials through simple simulation which agrees well with the experimental result. This would definitely help the experimental researchers in the field of material science to design their experiments as per the desired requirements.