Band alignment at a nonplanar<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>Si</mml:mtext><mml:mo>/</mml:mo><mml:msub><mml:mrow><mml:mtext>SiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>interface

Seino, K.; Bechstedt, F.; Kroll, Peter

doi:10.1103/physrevb.82.085320

Cited by 37 publications

(48 citation statements)

References 52 publications

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“…We attribute this effect to a negligible charge transfer between the Si core and the hydrogen terminating groups due to fairly close electronegativities of both elements (1.9 for Si, 2.2 for H, respectively) and negligible mechanical stress resulting from a small volume of the hydrogen terminating groups. (see Fig.9d), in good agreement with previous calculations [16,[18][19][20]. method, we can convert electronic states from real to reciprocal space to obtain the electronic band-like picture of a Si NC with a given diameter.…”

Section: Band Structure Of Bulk Silicon and Nanocrystalsupporting

confidence: 71%

“…From the perspective of theoretical simulations, many approaches, ranging from ab initio [16][17][18][19][20] to parametrized semiempirical methods [12,[21][22][23] , have been adopted to investigate the optical and electronic properties of Si NCs. Ab initio methods provide a very accurate description of electronic states of fully relaxed Si NCs, but simulations of realistic systems with nanometer size are impossible due to excessive computational demand.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

et al. 2013

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We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given including full geometric and electronic relaxation with the surface passivating groups. In particular, we combine this method with large scale density functional theory calculations to obtain insight into the luminescence properties of silicon nanocrystals of up to 3 nm in size depending on the surface passivation and geometric distortion.We conclude that the band structure concept is applicable to silicon nanocrystals with diameter larger than ≈ 2 nm with certain limitations. We also show how perturbations due to polarized surface groups or geometric distortion can lead to considerable moderation of momentum space selection rules.

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Section: Band Structure Of Bulk Silicon and Nanocrystalsupporting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

et al. 2013

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“…For example, Si NPs embedded in SiO 2 form a type I interface. [122][123][124] Recently, we showed that type-II interfaces may be realized by strain engineering when SiNPs are embedded in amorphous SiO 2 . 47 Using ab initio calculations, we showed that it is possible to design non-stoichiometric nanocomposites that exhibit a type-II hetero-junction at ambient conditions, unlike bulk crystalline Si and ZnS, 125 with complementary charge transport channels for electrons and holes.…”

Section: High Pressure Core Structuresmentioning

confidence: 99%

Novel silicon phases and nanostructures for solar energy conversion

Wippermann

Vörös

et al. 2016

Applied Physics Reviews

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Silicon exhibits a large variety of different bulk phases, allotropes, and composite structures, such as, e.g., clathrates or nanostructures, at both higher and lower densities compared with diamond-like Si-I. New Si structures continue to be discovered. These novel forms of Si offer exciting prospects to create Si based materials, which are non-toxic and earth-abundant, with properties tailored precisely towards specific applications. We illustrate how such novel Si based materials either in the bulk or as nanostructures may be used to significantly improve the efficiency of solar energy conversion devices.

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“…Note that our uncorrected band offset match that of other works investigating charge-carrier transport in Si-QDs by hopping mechanisms. 60,61 We have positioned the impurity atom in three different substitutional sites in the embedded system: at the QD center (in the following "dot"), at the QD/SiO 2 interface, and in the SiO 2 far away from the QD (in the following "silica"). The Si atoms at the interface can form three possible suboxide types, Si 1+ , Si 2+ , Si 3+ , depending on the number of bonded O atoms (in the following "int-1", "int-2", and "int-3").…”

Section: Structures and Methodsmentioning

confidence: 99%

Energetics and carrier transport in doped Si/SiO₂quantum dots

et al. 2015

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In the present theoretical work we have considered impurities, either boron or phosphorous, located at different substitutional sites in silicon quantum dots (Si-QDs) with diameters around 1.5 nm, embedded in a SiO2 matrix. Formation energy calculations reveal that the most energetically-favored doping sites are inside the QD and at the Si/SiO2 interface for P and B impurities, respectively. Furthermore, electron and hole transport calculations show in all the cases a strong reduction of the minimum voltage threshold, and a corresponding increase of the total current in the low-voltage regime. At higher voltage, our findings indicate a significant increase of transport only for P-doped Si-QDs, while the electrical response of B-doped ones does not stray from the undoped case. These findings are of support for the employment of doped Si-QDs in a wide range of applications, such as Si-based photonics or photovoltaic solar cells.[ Electronic Supplementary Information (ESI) available. See

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Band alignment at a nonplanarSi/SiO2interface

Cited by 37 publications

References 52 publications

Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

Novel silicon phases and nanostructures for solar energy conversion

Energetics and carrier transport in doped Si/SiO₂quantum dots

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Band alignment at a nonplanarSi/SiO2interface

Cited by 37 publications

References 52 publications

Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

Theoretical analysis of electronic band structure of 2- to 3-nm Si nanocrystals

Novel silicon phases and nanostructures for solar energy conversion

Energetics and carrier transport in doped Si/SiO2quantum dots

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Energetics and carrier transport in doped Si/SiO₂quantum dots