Evaluating Phonon Characteristics by Varying the Layer and Interfacial Thickness in Novel Carbon-Based Strained-Layer Superlattices

Abstract

Systematic results of lattice dynamical calculations are reported as a function of m and n for the novel (SiC)m/(GeC)n superlattices (SLs) by exploiting a modified linear-chain model and a realistic rigid-ion model (RIM). A bond polarizability method is employed to simulate the Raman intensity profiles (RIPs) for both the ideal and graded (SiC)10-Δ/(Si0.5Ge0.5C)Δ/(GeC)10-Δ/(Si0.5Ge0.5C)Δ SLs. We have adopted a virtual-crystal approximation for describing the interfacial layer thickness, Δ (≡0, 1, 2, and 3 monolayers (MLs)) by selecting equal proportions of SiC and GeC layers. Systematic variation of Δ has initiated considerable upward (downward) shifts of GeC-(SiC)-like Raman peaks in the optical phonon frequency regions. Our simulated results of RIPs in SiC/GeC SLs are agreed reasonably well with the recent analyses of Raman scattering data on graded short-period GaN/AlN SLs. Maximum changes in the calculated optical phonons (up to ±~47 cm−1) with Δ = 3, are proven effective for causing accidental degeneracies and instigating localization of atomic displacements at the transition regions of the SLs. Strong Δ-dependent enhancement of Raman intensity features in SiC/GeC are considered valuable for validating the interfacial constituents in other technologically important heterostructures. By incorporating RIM, we have also studied the phonon dispersions [ωjSLq→] of (SiC)m/(GeC)n SLs along the growth [001] as well as in-plane [100], [110] directions [i.e., perpendicular to the growth]. In the acoustic mode regions, our results of ωjSLq→ have confirmed the formation of mini-gaps at the zone center and zone edges while providing strong evidences of the anti-crossing and phonon confinements. Besides examining the angular dependence of zone-center optical modes, the results of phonon folding, confinement, and anisotropic behavior in (SiC)m/(GeC)n are compared and contrasted very well with the recent first-principles calculations of (GaN)m/(AlN)n strained layer SLs.

Strain-Dependent Effects on Confinement of Folded Acoustic and Optical Phonons in Short-Period (XC)m/(YC)n with X,Y (≡Si, Ge, Sn) Superlattices

“…In the lack of such data for novel C-based (XC)m/(YC)n SLs, it is necessary to simulate Raman intensity profiles. Although the lattice dynamical calculations are known for the bulk SiC, GeC, and SnC materials [146,154], there exist either limited [153] or no reports for comprehending the phonon dispersions ω (q ⃗) of their SLs. To understand the impact of interfacial layer thickness on ω (q ⃗) as well as on Raman spectra, we presented here our systematic results for both the ideal (XC)m/(YC)n and graded (XC) ∆ /(X .…”

“…From a theoretical standpoint, several calculations of phonon dispersions for bulk XC materials have been performed using the full potential linear augmented plane wave (FP-LAPW), first principles (ab-initio), molecular dynamics, and phenomenological methods [103][104][105][106][107][108][109][110][111][112][113][114][115][116][117][118][119]146]-some of these studies provided atypical results. Except for a preliminary report [153], no methodological studies are available on the phonon dispersions ω q ⃗ of novel strained layer XC /(YC) SLs, especially for comprehending the prospects of FAPs, COMs, and IPMs. Due to the large lattice mismatch between SiC-GeC (~5.0%), GeC-SnC (~10.5%), and SiC-SnC (~15.0%) [154], one would expect stress in the planes parallel and perpendicular to the SL interfaces.…”