A First‐Principle Study of B‐ and P‐Doped Silicon Quantum Dots

Zeng, J. Z.; Yu, Hong

doi:10.1155/2012/147169

Cited by 5 publications

(8 citation statements)

References 16 publications

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“…These results have been interpreted in term of a self-purification effect for the smaller Si-NCs: below a diameter of about 2 nm the impurity atoms will be energetically expelled toward the surface and will be hardly incorporated [80,83,81,144,150,152].…”

Section: Ab-initio Calculations: Formation Energies Role Of Sizes Sur...mentioning

confidence: 99%

“…Before looking at the results of the formation energy, it is interesting to look at the changes induced on the structural properties by the presence of an impurity placed at the centre of the Si-NC [80,80,92,142,143,144]. After the four P-Si bonds are negligible.…”

Section: Ab-initio Calculations: Formation Energies Role Of Sizes Sur...mentioning

confidence: 99%

“…Similar results have been obtained by other authors, confirming that the effect of size is much more evident for B-doping that for P-doping. [80,84,144,145,146,147,148,149].…”

Section: Ab-initio Calculations: Formation Energies Role Of Sizes Sur...mentioning

confidence: 99%

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Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

Marri

Degoli

Ossicini

2017

Progress in Surface Science

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Si nanocrystals have been extensively studied because of their novel properties and their potential applications in electronic, optoelectronic, photovoltaic, thermoelectric and biological devices. These new properties are achieved through the combination of the quantum confinement of carriers and the strong influence of surface chemistry. As in the case of bulk Si the tuning of the electronic, optical and transport properties is related to the possibility of doping, in a controlled way, the nanocrystals. This is a big challenge since several studies have revealed that doping in Si nanocrystals differs from the one of the bulk. Theory and experiments have underlined that doping and codoping are influenced by a large number of parameters such as size, shape, passivation and chemical environment of the silicon nanocrystals. However, the connection between these parameters and dopant localization as well as the occurrence of self-purification effects are still not clear. In this review we summarize the latest progress in this fascinating research field considering free-standing and matrix-embedded Si nanocrystals both from the theoretical and experimental point of view, with special attention given to the results obtained by ab-initio calculations and to size-, surface- and interface-induced effects

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Section: Ab-initio Calculations: Formation Energies Role Of Sizes Sur...mentioning

confidence: 99%

Section: Ab-initio Calculations: Formation Energies Role Of Sizes Sur...mentioning

confidence: 99%

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Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

Marri

Degoli

Ossicini

2017

Progress in Surface Science

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“…For the cluster with phosphorus impurity and inserted 2 or 4 H atoms, the P atom in the field of surrounding Si atoms is in 2-valent state, the rest two H atoms are trapped by Si atoms of 1-coordination sphere. But in this case these H atoms occupy anti-bonding states in accordance with the model suggested in [11]. For the doped clusters passivated by hydrogen, the width of the forbidden bands was calculated following way.…”

Section: Resultsmentioning

confidence: 71%

Nanosize Structures and Energy Parameters of Doped Silicon Clusters Passivated by Hydrogen

Tashmetov¹,

Normurodov²,

Sulaymanov³

et al. 2018

J. Nano- Electron. Phys.

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The paper considers the computer model of silicon clusters doped with boron and phosphorus, and the effect of hydrogen on their structure and energy parameters. While calculating nanostructure formation, the model assumes hydrogenated Si29 clusters with substitution of a matrice atom with B and P impurities and insertion of one or some hydrogen atoms. Nanostructured defect complexes of SiP -H or Si-B-H are suggested to be formed under hudrogen insertion, with their stability depending on the hydrogen atom number and the dopant type. Computer modelling and optimization calculations were carried out in the frame of nonempyrical modelling methods for structure and properties of multiparticle systems-ORCA under the approximation of local electron state density.

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“…Additional to that, its necessity is also related to the optical, electronic, and timeresolved spectroscopies. Since the structural and electronic properties of nanoparticle, in particular silicon quantum dots, are absolutely sensitive to the changes of atomic configuration, impurities, and doping effect [1], these challenges urged researchers to understand the phenomena involved specifically from quantum mechanics perspective. One can obtain the electronic structure information from the optical analysis; in particular, the optical response of the quantum dots will provide informative view of its dependency on their size and geometrical structure.…”

Section: Introductionmentioning

confidence: 99%

Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time‐Dependent Density Functional Theory

Anas

Gopir

2015

Journal of Nanomaterials

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This paper presents a systematic study of the absorption spectrum of various sizes of small hydrogenated silicon quantum dots of quasi-spherical symmetry using the time-dependent density functional theory (TDDFT). In this study, real-time and real-space implementation of TDDFT involving full propagation of the time-dependent Kohn-Sham equations were used. The experimental results for SiH4and Si5H12showed good agreement with other earlier calculations and experimental data. Then these calculations were extended to study larger hydrogenated silicon quantum dots with diameter up to 1.6 nm. It was found that, for small quantum dots, the absorption spectrum is atomic-like while, for relatively larger (1.6 nm) structure, it shows bulk-like behavior with continuous plateau with noticeable peak. This paper also studied the absorption coefficient of silicon quantum dots as a function of their size. Precisely, the dependence of dot size on the absorption threshold is elucidated. It was found that the silicon quantum dots exhibit direct transition of electron from HOMO to LUMO states; hence this theoretical contribution can be very valuable in discerning the microscopic processes for the future realization of optoelectronic devices.

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A First‐Principle Study of B‐ and P‐Doped Silicon Quantum Dots

Cited by 5 publications

References 16 publications

Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

Doped and codoped silicon nanocrystals: The role of surfaces and interfaces

Nanosize Structures and Energy Parameters of Doped Silicon Clusters Passivated by Hydrogen

Electronic and Optical Properties of Small Hydrogenated Silicon Quantum Dots Using Time‐Dependent Density Functional Theory

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