High-Throughput Investigation of the Electron Transport Properties in Si₁-ₓGeₓAlloys

Abstract

Si 1−x Ge x alloys are among the most used materials for power electronics and quantum technology. In most engineering models the parameters used to simulate the material and its electronic transport properties are derived from experimental results using simple semiempirical approaches. In this paper, we present a high-throughput study of the electron transport properties in Si 1−x Ge x alloys, based on the combination of atomistic first principles calculations and statistical analysis. Our results clarify the effects of the Ge concentration and of disorder on the properties of the Si 1−x Ge x alloy. We discuss the results in comparison with existing semiempirical methods and we provide a Ge-dependent set of transport parameters that can be used in device modeling.

Atomistic Insights into Ultrafast SiGe Nanoprocessing

“…Framing the FEM-KMCsL strategy into a broader multiscale perspective, one may envision advanced coupling with other ab initio , molecular dynamics, or transport simulation tools, e.g., to account for strain relaxation and interactions between extended defects 73 or investigate the impact of ultrafast processing on device components. 74 A similar multiscale approach could be used to study processes where other physical variables govern the atomic kinetics (e.g., strain, charge, polarization, magnetization) or where phase transitions are triggered by different ultrafast external stimuli (e.g., electric, magnetic, or strain perturbations). 75 This could provide interesting insights into various research areas, from silicidation 15 to multiferroics 76 or phase-change resistive-switching materials for neuromorphic computing and high-speed photonic-based devices.…”