Molecular simulation study of the structural properties in InxGa1−xAs alloys: Comparison between Valence Force Field and Tersoff potential models

Modeling the elastic properties of the ternary III–V alloys InGaAs, InAlAs and GaAsSb using Tersoff potentials for binary compounds

“…Due to the technological importance of In x Ga 1−x As quantum dots and strained layers on GaAs, both materials are a common subject for atomistic simulations [22,32]. As a consequence Powell [26], Titantah [23], Migliorato [22] and Adhikari [24] are compared with values, determined experimentally and by ab initio density functional theory (DFT) calculations [33]. The calculated values of this work are compared to the experimental data in the lower plot.…”

“…Furthermore, it can be of interest, if the constituent atoms arrange in a random way or if spontaneously ordered structures are formed, as this influences the local strain and electronic properties of the alloy [20,21]. To date, only a few attempts to model ternary semiconductor alloys have been published [22][23][24].…”

Compositional analysis of oxide-embedded III–V nanostructures

“…The model comprised 16 nm long sections of InAs and Ga 0.5 In 0.5 As with {1100} side facets, forming a hexagonal cross-section with a side-to-side distance of 22 nm, shown in figure 4(a) and in more detail in supplementary figures 1-3. After energy minimisation, the system was relaxed for 50 ps, with a time-step of 0.5 fs and a temperature of 300 K. The atom-atom interaction was modelled using a GaInAs Tersoff potential [29]. Tersoff potentials were originally [30] proposed to model group IV semiconductors, and have since become the dominant choice also for III-V semiconductors [31].…”

“…The simulations are based on a wurtzite InAs-Ga 0.5 In 0.5 As model, as shown in figure 4(a). The choice of material is motivated by the fact that the ternary In-Ga-As potentials have been extensively explored and validated to yield correctly scaled In-As and Ga-As interactions [29], and the similarity in lattice mismatch between InP-AlP and InAs-Ga-As (6.9% and 6.7%, respectively [38]). Since the discrepancies in the estimated compositions occur over a small region at the heterojunction, the initial large jump in composition is the most important to include in the model; the gradual increase in Al content to fractions above 0.5 further away from the heterojunction is less affected by residual strain as evident from the agreement between local lattice parameter and bulk plasmon energy measurements.…”

Evolution mechanism of the topological structure during solid-liquid phase transition of InGaAs crystal

“…在实验上, Suzuki等人 [10] 研究了多组分区域熔 化三元半导体InGaAs块状晶体的生长. 在理论模拟 上, Titantah等人 [11] 利用Tersoff势研究了In x Ga 1-x As晶 体键长的变化, 通过优化Tersoff势的参数更加精确 地描述了In-Ga和In-As的键长; Adhikari等人 [12] 用分…”