Empirical tight-binding parameters for wurtzite group III–V(non-nitride) and IV materials

Sink, Joseph R.; Pryor, Craig

doi:10.1063/5.0129007

Cited by 4 publications

(2 citation statements)

References 78 publications

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“…This shift remains within the error margin of the ab initio DFT calculations ( ≈ 0.1 eV or 25% 49 ). Based on the theoretically calculated band offsets and effective masses 19,50,51 , the emission energy versus thickness is also calculated using a conventional finite QW model (dashed line) 52 . This simple model is useful to calculate the emission energies for any QW thickness and composition when reasonable values for the band offsets and carrier masses are available and detailed QP calculations are computationally unfeasible.…”

Section: Discussionmentioning

confidence: 99%

Direct bandgap quantum wells in hexagonal Silicon Germanium

Peeters,

van Lange,

Belabbes

et al. 2024

Nat Commun

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Silicon is indisputably the most advanced material for scalable electronics, but it is a poor choice as a light source for photonic applications, due to its indirect band gap. The recently developed hexagonal Si1−xGex semiconductor features a direct bandgap at least for x > 0.65, and the realization of quantum heterostructures would unlock new opportunities for advanced optoelectronic devices based on the SiGe system. Here, we demonstrate the synthesis and characterization of direct bandgap quantum wells realized in the hexagonal Si1−xGex system. Photoluminescence experiments on hex-Ge/Si0.2Ge0.8 quantum wells demonstrate quantum confinement in the hex-Ge segment with type-I band alignment, showing light emission up to room temperature. Moreover, the tuning range of the quantum well emission energy can be extended using hexagonal Si1−xGex/Si1−yGey quantum wells with additional Si in the well. These experimental findings are supported with ab initio bandstructure calculations. A direct bandgap with type-I band alignment is pivotal for the development of novel low-dimensional light emitting devices based on hexagonal Si1−xGex alloys, which have been out of reach for this material system until now.

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Section: Discussionmentioning

confidence: 99%

Direct bandgap quantum wells in hexagonal Silicon Germanium

Peeters,

van Lange,

Belabbes

et al. 2024

Nat Commun

View full text Add to dashboard Cite

show abstract

“…ror margin of the ab initio DFT calculations (≈0.1 eV or 25 % [39]). Based on the predicted band offsets and effective masses [17,40,41], the emission energy versus thickness is also calculated using a conventional finite QW model (dashed line) [42] to generalize the prediction to any QW thickness. A qualitative agreement between theory and experiment is obtained, but the experimental emission energies are all higher than the predicted values.…”

mentioning

confidence: 99%

Direct bandgap quantum wells in hexagonal Silicon Germanium

Bakkers,

Peeters,

Lange

et al. 2024

Preprint

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Silicon is indisputably the most advanced material for scalable electronics, but it is a poor choice for active photonic applications, due to its indirect band gap. The recently developed hexagonal (hex-)Si1−xGex semiconductor features a direct bandgap at least for x > 0.65, and the realization of quantum heterostructures would unlock new opportunities for advanced optoelectronic devices based on the SiGe system. Here, we demonstrate the synthesis and characterization of direct bandgap quantum wells (QW)s realized in the hex-Si1−xGex system. Photoluminescence experiments on hex-Ge/Si0.2Ge0.8 QWs demonstrate quantum confinement in the hex-Ge segment with type-I band alignment, showing light emission up to room temperature. Moreover, the tuning range of the QW emission energy can be extended using hex-Si1−xGex/Si1−yGey QWs with additional Si in the well. These experimental findings are supported with ab initio bandstructure calculations. A direct bandgap with type-I band alignment is pivotal for the development of novel low-dimensional light emitting devices based on hex-Si1−xGex alloys, which have been out of reach for this material system until now.

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Electronic and structural properties of group IV materials and their polytypes

Ziembicki,

Scharoch,

Polak

et al. 2024

Journal of Applied Physics

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Nanotechnology’s impact on semiconductor industry advancement, particularly through the engineering of nanostructures like nanowires, opens new possibilities for material functionality due to the tunable physical properties of nanostructures compared to bulk materials. This paper presents a comprehensive study on group IV semiconductors and their binaries across four polytypes: 2H, 3C, 4H, and 6H, focusing on their optoelectronic application potential. Deep understanding of these polytypes is particularly relevant for nanowire-based technologies. Through first principles modeling, we examine the structural and electronic properties of these materials, emphasizing their band structure, stability, and the feasibility for light-emitting applications. We use a generalized Ising model to discuss materials stability and tendency for polytypism. We also determine relative band edge positions and employ a six-band k⋅p model for a detailed understanding of the materials’ electronic properties. Due to the comprehensive nature of this study, we provide insight on the chemical trends present in all of the studied properties. Our theoretical predictions align well with the existing experimental data, suggesting new avenues for nanostructure-based device development. The discussion extends to the implications of these findings for the fabrication of optoelectronic devices with the studied IV–IV materials, highlighting the challenges and opportunities for future research in nanowire synthesis and their applications.

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Empirical tight-binding parameters for wurtzite group III–V(non-nitride) and IV materials

Cited by 4 publications

References 78 publications

Direct bandgap quantum wells in hexagonal Silicon Germanium

Direct bandgap quantum wells in hexagonal Silicon Germanium

Direct bandgap quantum wells in hexagonal Silicon Germanium

Electronic and structural properties of group IV materials and their polytypes

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