Density functional theory analysis of infrared modes in carbon-incorporated SiO2

Low dielectric constant (low k) materials become increasingly important for microelectronics as interconnect delays limit circuit performance. One of the most promising low k candidates is carbon-incorporated SiO2 (SiOC:H). Despite the technological relevance of these materials, little is known about their atomistic structure. In order to address this issue, this letter compares structures obtained from the density functional theory to experimental data. This is done by analyzing both the calculated vibrational modes and experimental Fourier-transform infrared spectra. The resulting agreement is excellent. This can allow for future modeling of mechanical and electronic properties of low k dielectrics.