The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries

Freysoldt, Christoph; Pfanner, G.; Neugebauer, Jörg

doi:10.1016/j.jnoncrysol.2011.12.090

Cited by 16 publications

(6 citation statements)

References 19 publications

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“…For example, Si DBs in amorphous silicon (a-Si) severely limit the efficiency of a-Sibased thin-film solar cells. 19 On the other hand, DBs with unsaturated coordination often possess high energy and thus could form strong bonds with specific atoms. In this way, the regulation of DBs could potentially optimize the binding strength of intermediates of catalysis reactions and therefore improve the performance of catalysts.…”

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confidence: 99%

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Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes

et al. 2022

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Metallic Zn is an appealing anode for aqueous Zn-ion batteries, but it suffers from corrosion and Zn dendrites. In this work, we develop a nonstoichiometric silicon nitride (SiN x ) film with specific defect sites, i.e., Si dangling bonds (Si DBs), to modify the surface property and thus to enhance the stability of Zn anodes. The Si DBs, together with zincophilic N sites with strong Zn affinity, are able to uniformly distribute Zn2+ ions on the anodes, enabling an even Zn deposition. Meanwhile, the electrochemically inert SiN x films can also suppress the side reactions to achieve a high Coulombic efficiency. As a result, the SiN x @Zn symmetrical battery possesses a long lifespan of more than 4600 h at 1 mA cm–2. Our work highlights the importance of defect engineering of protective layers in inhibiting the uncontrollable growth of Zn dendrites for constructing high-performance Zn anodes.

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confidence: 99%

“…DBs often have great effects on the electronic properties of materials. For example, Si DBs in amorphous silicon ( a -Si) severely limit the efficiency of a -Si-based thin-film solar cells . On the other hand, DBs with unsaturated coordination often possess high energy and thus could form strong bonds with specific atoms.…”

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confidence: 99%

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes

et al. 2022

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“…Ketidakteraturan yang memunculkan cacat structural pada amorf dipercaya sebagai sumber dari degradasi kinerjanya [8,9]. Di antara cacat struktural pada silikon amorf adalah adanya atom silikon dengan 3 ikatan dan 5 ikatan, sedangkan pada silikon kristal semua atom memiliki 4 ikatan dengan atom tetangga terdekat [10,11].…”

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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“…The defects are mostly dangling bonds on threefold coordinated Si atoms (SiH units;see Figs. 32, 34, Menelle andBellissent 1986, andFreysoldt et al 2012); they give rise to amphoteric electronic states in the bandgap which may be occupied by up to two electrons and act as efficient recombination centers (Street 1991).…”

Section: à3mentioning

confidence: 99%

The Structure of Semiconductors

Böer¹,

Pohl²

2014

Semiconductor Physics

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The bonding forces and atomic sizes determine the arrangement of the atoms in equilibrium in crystals. The crystal structure is determined by the tendency to fill a given space with the maximum number of atoms under the constraint of bonding forces and atomic radii. Crystal bonding and crystal structure are thus intimately related to each other and determine the intrinsic properties of semiconductors. Nonequilibrium states can be frozen-in and determine the structure of amorphous semiconductors. In an amorphous structure the short-range order is much like that in a crystal, while long-range periodicity does not exist. Quasicrystals are solids with an order between crystalline and amorphous. These quasiperiodic crystals have no three-dimensional translational periodicity, but exhibit long-range order in a diffraction experiment. A quasicrystalline pattern continuously fills all available space; unlike regular crystals space filling requires an aperiodic repetition of (at least) two different unit cells.Superlattices and low-dimensional structures like quantum wires and quantum dots, created by alternating thin depositions of different semiconductors, show material properties which can be engineered by designing size and chemical composition. This opens the feasibility for fabricating new and improved devices.

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The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries

Cited by 16 publications

References 19 publications

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes

Simulasi Dinamika Molekular Reaktif Proses Amorfisasi Silikon Kristal

The Structure of Semiconductors

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The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries

Cited by 16 publications

References 19 publications

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiNx Protective Coatings toward Stable Zinc Anodes

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiNx Protective Coatings toward Stable Zinc Anodes

Simulasi Dinamika Molekular Reaktif Proses Amorfisasi Silikon Kristal

The Structure of Semiconductors

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Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes

Simultaneous Dangling Bond and Zincophilic Site Engineering of SiN_x Protective Coatings toward Stable Zinc Anodes