DFT study of the electronic, vibrational, and optical properties of SnO2

Abstract

We report results on the electronic, vibrational, and optical properties of SnO2 obtained using first-princi- ples calculations performed within the density functional theory. All the calculated phonon frequencies, real and imaginary parts of complex dielectric function, the energy- loss spectrum, the refractive index, the extinction, and the absorption coefficients show good agreement with experi- mental results. Based on our calculations, the SnO2 elec- tron and hole effective masses were found to be strongly anisotropic. The lattice contribution to the low-frequency region of the SnO2 dielectric function arising from optical phonons was also determined resulting the values of e1\ latt (0) = 14.6 and e 1k latt (0) = 10.7 for directions perpen- dicular and parallel to the tetragonal c-axis, respectively. This is in excellent agreement with the available experimental data. After adding the electronic contribution to the lattice contribution, a total average value of e1(0) = 18.2 is predicted for the static permittivity constant of SnO2.