Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

Venkatapathi, Sarankumar; Dong, Binbin; Hin, Céline

doi:10.1063/1.4887071

Cited by 9 publications

(2 citation statements)

References 36 publications

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“…It is interesting to note that although deviations from perfect ellipsoidicity as seen in the calculated angle evolution (Figure 2(a)) and the calculated dHvA frequencies ( Figure 5) are close to zero for the low carrier concentration regime, the variation of the effective masses at the lowest doping levels already points to the non-parabolicity of the highest valence bands. Note that this was already taken into account in some transport studies of PbTe to compute its thermoelectric properties 38,39 .…”

Section: B Rigid-band Approximationmentioning

confidence: 99%

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

et al. 2016

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We present a combined experimental and theoretical study of the evolution of the low-temperature Fermi surface of lead telluride, PbTe, when holes are introduced through sodium substitution on the lead site. Our Shubnikov-de-Haas measurements for samples with carrier concentrations up to 9.4 × 10 19 cm −3 (0.62 Na atomic %) show the qualitative features of the Fermi surface evolution (topology and effective mass) predicted by our density functional (DFT) calculations within the generalized gradient approximation (GGA): we obtain perfect ellipsoidal L-pockets at low and intermediate carrier concentrations, evolution away from ideal ellipsoidicity for the highest doping studied, and cyclotron effective masses increasing monotonically with doping level, implying deviations from perfect parabolicity throughout the whole band. Our measurements show, however, that standard DFT calculations underestimate the energy difference between the L-point and Σ-line valence band maxima, since our data are consistent with occupation of a single Fermi surface pocket over the entire doping range studied, whereas the calculations predict an occupation of the Σ-pockets at higher doping. Our results for low and intermediate compositions are consistent with a non-parabolic Kane-model dispersion, in which the L-pockets are ellipsoids of fixed anisotropy throughout the band, but the effective masses depend strongly on Fermi energy.

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Section: B Rigid-band Approximationmentioning

confidence: 99%

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

et al. 2016

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“…Computational Methods: All calculations were carried out using the Vienna ab initio Simulation Package with projector augmented-wave pseudopotentials. [53] We used the generalized gradient approximation (GGA) of PBE for the exchange-correlation functional. The cutoff energy for the plane wave basis set was taken to be 520 eV.…”

Section: Methodsmentioning

confidence: 99%

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods

Samanta,

Chattaraj,

Santra

et al. 2023

Physica Rapid Research Ltrs

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ABX3 halide‐perovskites (HPs) have emerged as promising alternatives for optoelectronic devices owing to their excellent properties and low cost. Generally, A is either Cs or an organic molecule while B is Pb, or Sn and X = I, Br, or Cl. Here, we have performed ab‐initio calculations on K‐based new HP with X as a mixture of F and Cl. Solid‐state synthesis led to a mixed KPbF2Cl HP with an orthorhombic structure as determined from X‐ray diffraction and energy dispersive X‐ray spectroscopy. The high formation energy (‐0.546 eV/atom) shows excellent stability of this HP. Scanning electron microscopy reveals rodlike structures while X‐ray photoelectron spectroscopy is performed for chemical analysis. Diffuse reflectance shows it to have a wide band gap of ∽4 eV, in good agreement with the band‐structure calculations. Further, we find a strong photoluminescence peak at ∽340 nm for radiative recombination of free excitons along with a broad emission peaking at ∽450 nm owing to the involvement of self‐trapped excitons associated with lattice distortion. Our finding of this stable HP could lead to high‐frequency applications, along with other applications such as transparent and low‐loss optical windows, prisms etc. as well as development of novel optical materials by doping.This article is protected by copyright. All rights reserved.

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Near‐Field Nanospectroscopy and Mode Mapping of Lead Telluride Hoppercubes

Nandi,

Shimoni,

Yitzchaik

et al. 2024

Advanced Optical Materials

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Lead chalcogenides are compelling materials for nanophotonics and optoelectronics due to their high refractive indices, extreme thermo‐optic coefficients, and high transparency in the mid‐infrared (MIR). In this study, PbTe hoppercubes (HC, face‐open box cubes) are synthesized and explored for their MIR resonant characteristics. Single‐particle microspectroscopy uncovered deep‐subwavelength light localization, with a spectral response dominated by both fundamental and multiple high‐order Mie‐resonant modes. Nanoimaging mapping using scattering‐type scanning near‐field optical microscopy (s‐SNOM) reveals that the scattering at the center of the HC is reduced by more than five times compared to the edges. 2D‐Hyperspectral scans conducted using a low‐power broadband MIR source and nanometer spatial resolutions provided information on the local amplitude and phase‐resolved near‐fields, including amplitude and phase mapping of higher order modes with measured Q‐factors of close to 100. Employing s‐SNOM to characterize complex resonant nanophotonic structures holds implications for quantum sensing, IR photodetection, non‐linear generation, and ultra‐compact high‐Q metaphotonics.

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Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

Cited by 9 publications

References 36 publications

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods

Near‐Field Nanospectroscopy and Mode Mapping of Lead Telluride Hoppercubes

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Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

Cited by 9 publications

References 36 publications

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov–de Haas measurements

Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF2Cl Nanorods

Near‐Field Nanospectroscopy and Mode Mapping of Lead Telluride Hoppercubes

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Synthesis and Optical Properties of Potassium‐Based Wide‐Bandgap Mixed–Halide Perovskite KPbF₂Cl Nanorods