Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations

Gabriela Herrero-Saboya (1, 2) , Layla Martin-Samos (3) , Anne Hémeryck (2) , Denis Rideau (4) , Nicolas Richard (5, 1)

1 CEA - Commissariat à l'énergie atomique et aux énergies alternatives
2 LAAS-M3 - Équipe Modélisation Multi-niveaux des Matériaux
3 University of Nova Gorica
4 ST-CROLLES - STMicroelectronics [Crolles]
5 CRSA - Centre de Recherche Saint-Antoine

We demonstrate the presence of small Jahn-Teller distortions for interstitial titanium in silicon at different charge states by performing ground state DFT calculations. We prove the existence of three charged transition levels within the band gap by using a non-empirical parameter-free approach, based on the GW approximation, in agreement with DLTS measurements.

Mots clés: titanium; impurity; point defects; silicon; first- principles

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Gabriela Herrero-Saboya, Layla Martin-Samos, Anne Hémeryck, Denis Rideau, Nicolas Richard. Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870382⟩. ⟨hal-02338691⟩