AB INITIO STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF Al-DOPED SnO2

摘要

The structural, electronic and optical properties of pure and doped trivalent element Al(x=0, 0.0625, 0.125) in SnO2 have been studied using full potential-linearized augmented plane wave (FP-LAPW) method based on density functional theory. The structural and electronic results indicated that as the Al concentration increases in rutile tetragonal SnO2, lattice parameters decreases (0.01 angstrom and 0.02 angstrom and for c are 0.02 angstrom and 0.038 angstrom) and band gap increases (2.84 similar to 3.17 eV). Fermi level shift into valence band and material tends to convert into p-type semiconductor. Optical properties shows, that with increasing Al concentration in SnO2 transparency increases and absorption spectrum has a significant blue shift. Furthermore, high static value of dielectric constant (10.5), refractive index (3.45) and low reflectivity was observed in visible region. The wide band-gap and transparent behavior for ultra-violet and visible region makes it important material for transparent applications.