Investigation of pure and Co<sup>2+</sup>-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional

Badaeva, Ekaterina; Feng, Yong; Gamelin, Daniel R.; Li, Xiaosong

doi:10.1088/1367-2630/10/5/055013

Cited by 57 publications

(66 citation statements)

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“…60 Pseudo-hydrogen atoms with nuclear charges of +1.5 and +0.5 were used to passivate uncompensated surface Cd 2+ and Se 2− ions (dangling bonds) by formation of fully optimized Cd-H and Se-H bonds, according to the scheme described in recent literature. 49,61,62 This pseudo-hydrogen capping leads to a well-defined bandgap and stable QD geometry. ).…”

Section: Methodsmentioning

confidence: 99%

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Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

et al. 2011

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Abstract. Manganese-carrier magnetic exchange interactions in strongly quantum confined -conduction-band-electron interaction is described well using the recently proposed ferromagnetic kinetic s-s exchange pathway. Antiferromagnetic kinetic s-d exchange interactions previously proposed to become dominant in quantum confined diluted magnetic semiconductors (DMSs) have been evaluated quantitatively by both DFT and perturbation theory and are found to be weak compared to the ferromagnetic s-s interaction, even in these strongly confined QDs. The magnitudes of the mean-field exchange parameters are found to be nearly independent of quantum confinement over this range of QD diameters, and the dominant orbital pathways are not fundamentally altered by quantum confinement.i.

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Section: Methodsmentioning

confidence: 99%

“…). 49,50 We note that spin-orbit coupling is not treated herein, and any effect arising purely from spin-orbit interactions is thus neglected. In CdSe, the spin-orbit splitting of the valence band is larger than the magnetic interactions modeled here (ΔE SO ~ 0.4 eV).…”

Section: Methodsmentioning

confidence: 99%

Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

et al. 2011

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“…Wurtzite ZnO (Zn 84 O 84 ) nanocrystals with C 3v symmetry were constructed according to the scheme described in ref 35. Lattice parameters were obtained from experiment: a = 3.249 Å, c = 5.204 Å, and u = 0.382.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study

Feng

Badaeva

Gamelin

et al. 2010

J. Phys. Chem. Lett.

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The lowest-energy electronic excited states of ZnO quantum dots containing 1-3 Mn 2þ ions have been studied by time-dependent density functional theory. The calculations show that these excited states involve holes with predominantly manganese 3d character and electrons delocalized in conductionband-like orbitals, consistent with description of these lowest-energy excited states as charge-transfer (photoionization) states. When the quantum dot contains two or more distant Mn 2þ ions, spin-dependent hole delocalization among the dopants is observed, with parallel Mn 2þ spin alignment maximizing hole delocalization and excited state energy stabilization. This effect is proposed to arise from double exchange in the charge-transfer excited state. SECTION Nanoparticles and NanostructuresT he generation and manipulation of spins in diluted magnetic semiconductor (DMS) nanostructures have been the subject of intense experimental and theoretical investigation owing to potential applications of such materials in spin-based information processing technologies.

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“…As the size of nanodiamond decreases, the quantum confinement effect 11,62 leads to an increase in the band-gap (5.54 eV for C 487 , 5.86 eV for C 182 , 6.01 eV for C 121 and 7.04 eV for the C 44 ), similar to that observed in semiconducting nanocrystals. 28,63 For spherical QDs with radius r, the correction to the energy of the excitonic transition, ∆E EXC = E EXC (r) − E g (r = ∞), depends on the quantum confinement terms and the Coulomb interaction between the electron and hole, as described by the well-known equation 10,28,64,65 :…”

Section: B Vb → Cb Transitionsmentioning

confidence: 99%

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

Petrone

Goings

2016

Phys. Rev. B

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Colored nitrogen-vacancy (NV) centers in nanosize diamonds (d∼5 nm) are promising probe materials, because their optical transitions are sensitive to mechanical, vibrational and spin changes in the surroundings. Here, a linear response time-dependent density functional theory approach is used to describe the optical transitions in several NV-doped diamond quantum dots (QDs) in order to investigate size effects on the absorption spectra. By computing the full optical spectrum up to band-to-band transitions, we analyze both the localized "pinned" mid-gap and the charge-transfer excitations for an isolated reduced NV center. Sub-band charge-transfer excitations are shown to be size dependent, involving the excitation of the dopant sp 3 electrons to the diamond conduction band. Additionally, the NV-doped systems exhibit characteristic sp 3 − sp 3 excitations whose experimental energies are reproduced well and do not depend on QD size. However, the NV position and global cluster symmetry can affect the amount of the energy splitting of the vertical excitation energies of the mid-gap transitions.

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Investigation of pure and Co²⁺-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional

Cited by 57 publications

References 57 publications

Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

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Investigation of pure and Co2+-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional

Cited by 57 publications

References 57 publications

Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

Orbital pathways for Mn2+-carriersp−dexchange in diluted magnetic semiconductor quantum dots

Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study

Quantum confinement effects on optical transitions in nanodiamonds containing nitrogen vacancies

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Investigation of pure and Co²⁺-doped ZnO quantum dot electronic structures using the density functional theory: choosing the right functional