晶体硅中间隙钛的电子和结构性质的第一性原理模拟

2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) Pub Date : 2019-09-04 DOI:10.1109/SISPAD.2019.8870382

G. Herrero-Saboya, L. Martin-Samos, A. Hémeryck, D. Rideau, N. Richard

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摘要

我们通过执行基态DFT计算，证明了硅中不同电荷态的间隙钛存在小的Jahn-Teller畸变。我们使用基于GW近似的非经验无参数方法证明了带隙内存在三个带电跃迁能级，与DLTS测量结果一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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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2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

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