Atomistic study of electronic structure of PbSe nanowires

Paul, Abhijeet; Klimeck, Gerhard

doi:10.1063/1.3592577

Cited by 17 publications

(20 citation statements)

References 24 publications

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“…The first one is readily incorporated in the k · p and splits the valley multiplets in NWs only partially [21]. The second one fully removes the valley degeneracy and can be included in the k · p phenomenologically [23], but for careful theoretical description it requires an atomistic approach [24,25] as it is very sensitive to the microscopic structure of the NW [26,27].…”

Section: Introductionmentioning

confidence: 99%

Shape effect on the valley splitting in lead selenide nanowires

Avdeev

2019

Phys. Rev. B

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We study the cross-section shape and size effects on the valley splitting in PbSe nanowires within the framework of empirical sp 3 d 5 s * tight-binding method. We consider ideallized prismatic nanowires, grown along [110], with the cross-section shape varying from rectangular (terminated by {001} and {110} facets) to rhombic (terminated mostly by {111} facets). The valley splitting energies have the maximal value (up to hundreds meV) in rectangular nanowires, while in rhombic ones they are almost absent. The shape dependence is shown to be similar for a wide range cross-section sizes and different point symmetries of nanowires. arXiv:1901.09773v1 [cond-mat.mes-hall]

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Section: Introductionmentioning

confidence: 99%

Shape effect on the valley splitting in lead selenide nanowires

Avdeev

2019

Phys. Rev. B

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“…20 fails to reproduce the bulk dispersion for wavevectors far from the L points 7 . Consequently, even the most advanced existing TB parametrizations of lead chalcogenides 6 are not suitable 24 for an adequate description of the NCs.…”

Section: Tight-binding Parametrizationmentioning

confidence: 99%

“…As a result, no surface states appear in the fundamental band gap of nonpassivated lead chalcogenide NCs, as has been also indicated by other TB studies. 6,24 Consequently, in our calculations we do not passivate surfaces, unless otherwise stated. In real QDs of the types (Ia) and (Ib) (cf.…”

Section: Application Of the Model To Nanocrystalsmentioning

confidence: 99%

“…32 However, the situation is considerably different for lead chalcogenides, 31 which are characterized by strongly ionic atomic bonds making them relatively insensitive to the surface chemistry. 24 Due to the strong ionicity, the ground state orbitals are strongly localized either on an anion, or on a cation. As a result, no surface states appear in the fundamental band gap of nonpassivated lead chalcogenide NCs, as has been also indicated by other TB studies.…”

Section: Application Of the Model To Nanocrystalsmentioning

confidence: 99%

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Anomalous suppression of valley splittings in lead salt nanocrystals without inversion center

2012

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We demonstrate that confinement-induced inter-valley splittings of electron energy levels in PbSe and PbS nanocrystals are sensitive to arrangement of atoms within a nanocrystal. The splittings are strongly suppressed for stoichiometric nanocrystals of T d point symmetry lacking a center of inversion as opposed to non-stoichiometric nanocrystals of O h point symmetry having an inversion center. Our findings are supported by both atomistic sp 3 d 5 s * tight-binding calculations and a symmetry analysis.

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“…Lead selenide (PbSe) is also a direct band gap semi-conductor material which has a stable rock-salt structure. The band gap of PbSe is equal to 0.16 eV at 4 K [11]. Lead telluride (PbTe) is direct band gap material and its band gap is equal to 0.29 eV.…”

Section: Introductionmentioning

confidence: 99%