[G-2] Modeling, Simulation and Characterization

[G-2-06] Ab initio investigation of Ga doping in Si_1-xGe_x: effect of biaxial strain and interaction of dopants with point-defects

〇Gianluca Rengo^1,2,3, Geoffrey Pourtois^2,4, Clement Porret², Roger Loo², André Vantomme¹ (1. QSP, KU Leuven (Belgium), 2. imec (Belgium), 3. Research Foundation - Flanders (FWO) (Belgium), 4. Plasmant, University of Antwerp (Belgium))

Presentation style: On-site (in-person)

https://doi.org/10.7567/SSDM.2022.G-2-06

Ga doping in Si1-xGex is studied through density functional theory calculations. The preferential Ga local atomic environment is investigated revealing that Ge nearest neighbors are energetically favored over Si atoms. In Si0.5Ge0.5 the interaction of the Ga dopant with (i) another substitutional Ga atom, and (ii) a vacancy defect is simulated. The binding energy is found to be positive for the Ga-V complex formation.