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

Abstract : 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.
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https://hal.laas.fr/hal-02338691
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Submitted on : Wednesday, October 30, 2019 - 9:48:34 AM
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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⟩

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