RESUMO
The preferred growth orientation of the sputtered lead selenide (PbSe) thin films on Si(100) substrates was thermodynamically simulated and calculated on the basis of the density functional theory. The results showed that the total free energy variation during the grain growth is dominated by the interface and strain energy minimization under certain conditions, indicating that the preferred growth orientation and related optical properties of the PbSe thin films can be effectively modified by these two energy variations. Thermodynamically, the PbSe[200] and PbSe[220] preferred orientations are obtained when the interface and strain energy minimization dominate the total free energy variation, respectively. A texture map related to the interface and strain energy revolution was obtained, which can be used to predict the structure and optical properties of the sputtered PbSe thin films, and its applicability was confirmed by the real X-ray diffraction and Fourier transform infrared spectroscopy experimental results of four midfrequency sputtered PbSe thin films with designed thickness and microstrain deposited on Si(100) substrates.
