通过改变碳基应变层超晶格的层和界面厚度来评价声子特性

Solids Pub Date : 2023-10-01 DOI:10.3390/solids4040018
Devki N. Talwar, Piotr Becla
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引用次数: 0

摘要

利用改进的线性链模型和现实的刚性离子模型,报道了新型(SiC)m/(GeC)n超晶格(SLs)晶格动力学计算的系统结果,并将其作为m和n的函数。采用键极化率方法模拟了理想和分级(SiC)10-Δ/(Si0.5Ge0.5C)Δ/(GeC)10-Δ/(Si0.5Ge0.5C)Δ SLs的拉曼强度分布。我们通过选择等量的SiC和GeC层,采用了虚拟晶体近似来描述界面层厚度Δ(≡0,1,2和3单层(MLs))。Δ的系统变化引起了光学声子频率区域中类似GeC-(SiC)的拉曼峰的向上(向下)移动。我们在SiC/GeC SLs中对RIPs的模拟结果与最近对梯度短周期GaN/AlN SLs的拉曼散射数据的分析结果相当吻合。当Δ = 3时,所计算的光学声子的最大变化(可达±~47 cm−1)被证明能有效地引起偶发简并,并引起原子位移的局域化。SiC/GeC中拉曼强度特征的Δ-dependent增强被认为对验证其他技术上重要异质结构中的界面成分有价值。通过结合RIM,我们还研究了(SiC)m/(GeC)n SLs沿生长[001]以及面内[100],[110]方向(即垂直于生长方向)的声子色散[ωjSLq→]。在声模区,我们的ωjSLq→的结果证实了在区中心和区边缘形成的小间隙,同时提供了抗交叉和声子限制的有力证据。除了研究区中心光学模式的角依赖性外,还将(SiC)m/(GeC)n中的声子折叠、约束和各向异性行为的结果与最近(GaN)m/(AlN)n应变层SLs的第一性原理计算结果进行了比较和对比。
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Evaluating Phonon Characteristics by Varying the Layer and Interfacial Thickness in Novel Carbon-Based Strained-Layer Superlattices
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.
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