554 citations · 2.7k across the 31 of their papers we have counts for
31 papers
First-principles insight in structure-property relationships of hexagonal Si and Ge polytypes
Martin Keller, Abderrezak Belabbes, Jürgen Furthmüller +2
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagon…
Transitions in Xenes between excitonic, topological and trivial insulator phases: influence of screening, band dispersion and external electric field
Olivia Pulci, Paola Gori, Davide Grassano +2
Using a variational approach, the binding energies of the lowest bound excitons in Xenes under varying electric field are investigated. The internal exciton motion is describ…
Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal SiGe alloys
Pedro Borlido, Friedhelm Bechstedt, Silvana Botti +1
We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal SiGe alloys based on density-…
Band lineup at hexagonal SiGe/SiGe alloy interfaces
Abderrezak Belabbes, Silvana Botti, Friedhelm Bechstedt
The natural and true band profiles at heterojunctions formed by hexagonal SiGe alloys are investigated by a variety of methods: density functional theory for atomic geo…
Giant optical oscillator strengths in perturbed hexagonal germanium
Abderrezak Belabbes, Friedhelm Bechstedt, Silvana Botti
We present ab initio calculations of electronic and optical properties of perturbed hexagonal germanium and demonstrate that it is a superior material for active optoelectronic dev…
From pseudo-direct hexagonal germanium to direct silicon-germanium alloys
Pedro Borlido, Jens Renè Suckert, Jürgen Furthmüller +3
We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures i…