Microscopic modeling of the dielectric properties of silicon nitride

Abstract

We investigate the differences between the dielectric properties of bulk silicon nitride and thin films, in both crystalline and amorphous structures. We show that to correctly account for the decrease of the optical ( ∞ ) and static ( 0 ) dielectric constants at the nanoscale, it is necessary to take into account their spatial variations within the film and at the surface. A model based on the assumption of abrupt interfaces between vacuum and the film surfaces predicts the wrong trend of the dielectric properties as a function of the film thickness, i.e., an increase of ∞ and 0 as the dimension of the film decreases. We also show that a first-principles description of the structural properties of amorphous bulk and thin films is necessary, in order to obtain structural properties in agreement with experiment, and thus electronic and dielectric properties consistent with available measurements.

All-electron GW quasiparticle band structures of group 14 nitride compounds

“…Since the first discovery of Si 3 N 4 in a third phase, the cubic spinel phase 8 (γ -Si 3 N 4 ) reported in 1999, this class has stimulated great research efforts in the past few years. 9-17 γ -Ge 3 N 4 and γ -Sn 3 N 4 have also been synthesized successfully in subsequent experiments, 18,19 however γ -C 3 N 4 has not yet been found experimentally. Whereas γ -Si 3 N 4 and γ -Ge 3 N 4 are synthesized in a high-temperature and high-pressure environment, the synthesis of γ -Sn 3 N 4 can be achieved at ambient conditions.…”

“…Among them is silicon nitride (Si 3 N 4 ), which has been extensively studied by theoretical and experimental groups. [1][2][3][4][5][6][7] It is known that Si 3 N 4 can exist in two energetically favorable phases, αand β-Si 3 N 4 , which have hexagonal crystal structures with different stacking patterns of the layered atoms perpendicular to the c axis. Since the first discovery of Si 3 N 4 in a third phase, the cubic spinel phase 8 (γ -Si 3 N 4 ) reported in 1999, this class has stimulated great research efforts in the past few years.…”

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

“…We considered a model containing 56 atoms (256 valence electrons), taken from Ref. 55, whose structural and dielectric properties are in good agreement with experiments.…”

Investigation of electronic structures and optical properties of β-Si3N4 doped with IV A elements: A first-principles simulation

“…The E B is described as a function of the total energy and the total sum of the elemental free energies, as shown in Eq. (1). The E F can be given as a function of the atomic chemical potentials and is calculated as shown in Eq.…”

“…Plasmaenhanced chemical-vapor-deposited Si 3 N 4 films are used to passivate Si solar cells. [1][2][3][4] In addition, the lattice parameter of a Si 3 N 4 film with an orthorhombic structure formed on a silicon surface with a cubic structure is not affected by changes in the nitrogen ion beam dose, but the roughness of the implanted samples increases with increasing the nitrogen dose. 5 Recently, Si 3 N 4 has been found to be an important material in the microelectronics industry, primarily for semiconductor memory devices.…”