Hydrogen-Induced Rupture of Strained Si─O Bonds in Amorphous Silicon Dioxide

El-Sayed, Al-Moatasem; Watkins, Matthew; Grasser, T.; Afanas’ev, Valery V.; Shluger, Alexander L.

doi:10.1103/physrevlett.114.115503

Cited by 88 publications

(48 citation statements)

References 59 publications

(61 reference statements)

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“…We therefore speculate that the measured activation/deactivation times are either limited by the time taken to release hydrogen for instance at the gate interface or by the barrier at the defect site preventing the reaction. Once the defect is deactivated by a hydrogen reaction, another H reaching the site would re-activate that defect again [30], see defect I2. Alternatively, H 2 and H could attack a strained Si-O bond to form an active defect/passivated precursor (Fig.…”

Section: Discussionmentioning

confidence: 99%

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On the volatility of oxide defects: Activation, deactivation, and transformation

Grasser

Wahl

Goes

et al. 2015

2015 IEEE International Reliability Physics Symposium

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Recent studies have clearly shown that oxide defects are more complicated than typically assumed in simple twostate models, which only consider a neutral and a charged state. In particular, oxide defects can be volatile, meaning that they can be deactivated and re-activated at the same site with the same properties. In addition, these defects can transform and change their properties. The details of all these processes are presently unknown and poorly characterized. Here we employ time-dependent defect spectroscopy (TDDS) to more closely study the changes occurring at the defect sites. Our findings suggest that these changes are ubiquitous and must be an essential aspect of our understanding of oxide defects. Using density-functionaltheory (DFT) calculations, we propose hydrogen-defect interactions consistent with our observations. Our results suggest that standard defect characterization methods, such as the analysis of random telegraph noise (RTN), will typically only provide a snapshot of the defect landscape which is subject to change anytime during device operation.

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Section: Discussionmentioning

confidence: 99%

“…Also, in our previous DFT studies [12,23] where we compared theoretical predictions to TDDS experiments, we have identified hydrogen-related E -centers as interesting defect candidates. One of these candidates, the hydroxyl E -center [30], is shown in Fig. 14 (right) together with a few possible ways it may interact with H and H 2 (left).…”

Section: Discussionmentioning

confidence: 99%

On the volatility of oxide defects: Activation, deactivation, and transformation

Grasser

Wahl

Goes

et al. 2015

2015 IEEE International Reliability Physics Symposium

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“…For example, atomic hydrogen does not react with terraces at the MgO (001) surface, but donates electrons to three-coordinated Mg sites at corners and kinks at that surface, creating new [Mg + − O-H]-type centers [35,36]. The recent study of amorphous silica has concluded that, unlike in α quartz, atomic H can break some strained Si-O bonds and form a new thermodynamically stable defect, termed hydroxyl E center [37,38]. In this case, the electron is localized on a Si atom and a proton forms an O-H bond nearby.…”

Section: Introductionmentioning

confidence: 99%

Interactions of hydrogen with amorphous hafnium oxide

2017

Self Cite

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We used density functional theory (DFT) calculations to study the interaction of hydrogen with amorphous hafnia (a-HfO 2 ) using a hybrid exchange-correlation functional. Injection of atomic hydrogen, its diffusion towards electrodes, and ionization can be seen as key processes underlying charge instability of high-permittivity amorphous hafnia layers in many applications. Hydrogen in many wide band gap crystalline oxides exhibits negative-U behavior (+1 and −1 charged states are thermodynamically more stable than the neutral state) . Our results show that in a-HfO 2 hydrogen is also negative-U, with charged states being the most thermodynamically stable at all Fermi level positions. However, metastable atomic hydrogen can share an electron with intrinsic electron trapping precursor sites [Phys. Rev. B 94, 020103 (2016).] forming a [e − tr + O-H] center, which is lower in energy on average by about 0.2 eV. These electron trapping sites can affect both the dynamics and thermodynamics of the interaction of hydrogen with a-HfO 2 and the electrical behavior of amorphous hafnia films in CMOS devices.

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“…Namun demikian, dengan penyinaran yang lama, hydrogen justru dipercaya menimbulkan dangling bond baru yang berakibat turunnya kinerja dari sel surya [4]. Karena itu banyak sekali penelitian teoritis dilakukan untuk mencari tahu mekanisme sebenarnya dari efek positif maupun negatif dari Hidrogen karena sampai saat ini mekanisme detail nya belum bisa disepakati oleh para peneliti [5,6]. Hal ini juga tidak terlepas dari pengetahuan bagaimana ikatan-ikatan atomik terbentuk saat terjadi hidrogenisasi silikon amorf.…”

Section: Pendahuluanunclassified

Simulasi Dinamika Molekular Reaktif Proses Amorfisasi Silikon Kristal

Pamungkas

Widiyatmoko

2017

jsmi

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SIMULASI DINAMIKA MOLEKULAR REAKTIF PROSES AMORFISASI SILIKON KRISTAL. Silikon kristal dan silicon amorf adalah material utama yang digunakan untuk bahan solar sel. Silikon amorf lebih mudah dibuat dan lebih murah dibandingkan silikon kristal namun efisiensi silikon amorf masih lebih rendah dibanding silikon kristal. Untuk meningkatkan sifat listrik dari silikon amorf diperlukan pengetahuan strukturmikro silikon amorf yang terbentuk dari amorfisasi silikon kristal. Oleh karena itu dilakukan simulasi dinamika molekuler untuk meneliti proses amorfisasi silikon kristal. Proses amorfisasi dilakukan dengan cara yang menyerupai proses dalam eksperimen, yaitu pemanasan sampai silikon kristal mencair kemudian dilanjutkan dengan pendinginan yang cepat sehingga tidak cukup waktu untuk atom-atomnya membentuk struktur yang teratur. Setelah beberapa suhu dan kecepatan pendinginan dicoba, didapati bahwa dengan pemanasan sampai 3500 K dan dengan laju pendinginan 10 14 K/s silikon amorf terbentuk. Pada suhu yang terlalu tinggi, sistem menjadi rusak, sedangkan pada suhu yang terlalu rendah tidak terjadi perubahan fase. Proses amorfisasi disertai dengan meningkatnya panjang rata-rata ikatan dari ikatan 4-4 fold, 4-5 fold, dan 5-5 fold secara berurutan. Selain itu, didapati bahwa ikatan 5-fold memberikan kontribusi paling besar dalam membentuk puncak sudut 60 o .

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Hydrogen-Induced Rupture of Strained Si─O Bonds in Amorphous Silicon Dioxide

Cited by 88 publications

References 59 publications

On the volatility of oxide defects: Activation, deactivation, and transformation

On the volatility of oxide defects: Activation, deactivation, and transformation

Interactions of hydrogen with amorphous hafnium oxide

Simulasi Dinamika Molekular Reaktif Proses Amorfisasi Silikon Kristal

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