High-Throughput Investigation of the Electron Transport Properties in Si₁- ₓ Ge ₓ Alloys

Si1– 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 Si1– 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 Si1– 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.