Related Experiment Video
Updated: May 18, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
High throughput density functional investigations of the stability, electronic structure and thermoelectric
Ingo Opahle1, Georg K H Madsen, Ralf Drautz
1ICAMS, Ruhr-Universität Bochum, Bochum, Germany.
Abstract:
The structural stabilities of binary Mg-X (X = Si, Ge, Sn) and 4d transition metal silicides Mo-Si and Ru-Si are investigated. The convex hulls of stable alloys are in overall good agreement with the known experimental phase diagrams. It is shown how the Si-rich Ru-Si structures have band gaps at the Fermi-level and how the Ru(2)Si(3) structure is stabilized compared to the corresponding Fe(2)Si(3) structure. We discuss the band structure of Ru(2)Si(3) and show how the anisotropic band masses lead to favorable calculated thermoelectric properties.
Related Concept Videos
Semiconductors
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...
Types of Semiconductors
Imperfections in Crystal Structure: Stoichiometric Point Defects

