The Japan Society of Applied Physics

2022 International Conference on Solid State Devices and Materials

2022 International Conference on Solid State Devices and Materials

Sep 26, 2022 - Dec 23, 2022
Makuhari Messe

3:30 PM - 3:45 PM

[G-2-06] Ab initio investigation of Ga doping in Si1-xGex: effect of biaxial strain and interaction of dopants with point-defects

〇Gianluca Rengo1,2,3, Geoffrey Pourtois2,4, 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.