Surface and size effects on the charge state of NV center in nanodiamonds

Hu, Wei; Li, Zhenyu; Yang, Jinlong

doi:10.1016/j.comptc.2013.06.015

Cited by 19 publications

(14 citation statements)

References 51 publications

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“…and ZZGNFs decrease as L increases. The decrease in E g can be attributed to the quantum confinement effect [56][57][58]. A linear least squares fitting yields E g = 3.37/L for ACGNFs and E g = -0.62 + 3.97/L for ZZGNFs respectively.…”

Section: A Stabilitymentioning

confidence: 99%

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Lin

Yang

et al. 2014

The Journal of Chemical Physics

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With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of hexagonal graphene nanoflakes (GNFs) with up to 11,700 atoms. We find the electronic properties of GNFs, including their cohesive energy, HOMO-LUMO energy gap, edge states and aromaticity, depend sensitively on the type of edges (ACGNFs and ZZGNFs), size and the number of electrons. We observe that, due to the edge-induced strain effect in ACGNFs, large-scale ACGNFs' cohesive energy decreases as their size increases. This trend does not hold for ZZGNFs due to the presence of many edge states in ZZGNFs. We find that the energy gaps Eg of GNFs all decay with respect to 1/L, where L is the size of the GNF, in a linear fashion. But as their size increases, ZZGNFs exhibit more localized edge states. We believe the presence of these states makes their gap decrease more rapidly. In particular, when L is larger than 6.40 nm, we find that ZZGNFs exhibit metallic characteristics. Furthermore, we find that the aromatic structures of GNFs appear to depend only on whether the system has 4N or 4N + 2 electrons, where N is an integer.

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Section: A Stabilitymentioning

confidence: 99%

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Lin

Yang

et al. 2014

The Journal of Chemical Physics

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“…This is because there are much richer electronic states below the Fermi level in Te strandsw here the VB is located than the CB and center Te strandsa ss hown in Figure 4a,b . [28][29][30][31] Therefore, increasing the length of Te nanowires in the experiment can induce aredshift in the optical absorption as the aspectr atio increases in Te nanowires (Figure 1f).…”

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confidence: 99%

Systematic Synthesis of Tellurium Nanostructures and Their Optical Properties: From Nanoparticles to Nanorods, Nanowires, and Nanotubes

Liu

et al. 2015

ChemNanoMat

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In the past two decades, tremendous efforts have been made towards the development of synthetic strategies for nanostructured materials with well‐controlled size, shape, composition, and spatial arrangement. Herein, we report a systematic study on the synthesis of tellurium nanostructures, which can evolve from nanoparticles to nanorods, nanowires, and nanotubes by a simple solution‐based process. The size‐ and diameter‐dependent optical properties of Te nanowires have been explained based on the modeling calculations using the joint density of states (JDOS).

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“…These works scrutinized stability [27,28], electronic properties [28], vacancies [18,31], aggregation [20,23,24], and chemical transformations of NDs [21,22,25,26].…”

Section: Introductionmentioning

confidence: 99%

“…For better understanding of physicochemical properties, NDs have been theoretically treated in terms of diverse approaches (semiempirical [19], ab initio [19], tight-binding DFT [20][21][22][23][24], molecular dynamics [25,26], and DFT [27][28][29][30][31]). These works scrutinized stability [27,28], electronic properties [28], vacancies [18,31], aggregation [20,23,24], and chemical transformations of NDs [21,22,25,26].…”

Section: Introductionmentioning

confidence: 99%