Al₄SiC₄ vibrational properties: density functional theory calculations compared to Raman and infrared spectroscopy measurements

Abstract

Al 4 SiC 4 is a wide band gap semiconductor with numerous potential technological applications.

On the Origins of Some Spectroscopic Properties of “Purple Iron” (the Tetraoxoferrate(VI) Ion) and Its Pourbaix Safe-Space

“…The largest difference could be one in symmetry, in the vibrational modes of central part of the formula unit PS 2 (M II )S 2 P. Within this unit, the Ni(II) complex exhibits D 2h symmetry while for Zn(II), it is D 2d [ 158 ]. One of the most satisfactory collaborations between laboratory experimentation and computational methods is the case of Al 4 SiC 4 [ 159 ]. The vibrational spectra were analysed by DFT calculations, resulting in the assignment of all Raman modes and most infrared modes.…”

Recent advances in linear and nonlinear Raman spectroscopy. Part XII

“…Al 4 SiC 4 is a new semiconductor with numerous potential technological applications. The authors report here the first thorough experimental Raman and IR investigation of vibrational properties of Al 4 SiC 4 single crystals grown by a high temperature solution growth method . Salzillo et al described the solid‐state photodimerization of 9‐methyl‐anthracene.…”

“…The analysis of polarized Raman spectra as a function of polarizer and analyzer angles with respect to crystallographic axes allowed the observation in these flux grown crystals phonon modes that had not yet been detected. [154] [156] Salzillo et al described the solid-state photodimerization of 9-methyl-anthracene. Raman microscopy was used to study the crystal-to-crystal photodimerization of 9methyl-anthracene, analyzing the time evolution of both the molecular and the lattice phonon spectra during the transformation from the reactant to the product.…”

Monte Carlo Simulations of Electron Transport Characteristics of Ternary Carbide Al4SiC4

“…Al 4 SiC 4 , a wide band gap ternary carbide semiconductor material, has attracted a great deal of interest from the electronics industry over the past decade because of its emerging semiconductor properties, a departure from its previous classification as a ceramic material. , Although the material was first computed as having a band gap of only 1.05 eV, the band gap has been re-evaluated to be 2.48 eV − in recent years. This has led to Al 4 SiC 4 being classified as a wide band gap semiconductor, with a band gap very close to that of, for instance, 3C-SiC and thus potentially addressing similar fields of applications.…”

“…Al 4 SiC 4 has a hexagonal lattice − ,,, comprising multiple valleys, Γ, A , L , H , M , and K , as shown in Figure and panels a and b of Figure . We will demonstrate that only the two lowest valleys, the M and K valleys, are of interest for electron transport as the occupation of all other upper valleys is negligible.…”