Optoelectronic and transport properties of Zintl phase KBa2Cd2Sb3 compound

Khan, Saleem Ayaz; Reshak, A.H.

doi:10.1016/j.commatsci.2014.07.031

Cited by 13 publications

(3 citation statements)

References 48 publications

(56 reference statements)

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“…It consists of two parts, real and imaginary part. The real part is correlated to electric polarizability of the material while the imaginary part show the absorption of energy and transition of electron to excited states [49][50][51][52].…”

Section: Optical Propertiesmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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Section: Optical Propertiesmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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“…The principal optical dispersion spectra of solids such as the absorption coefficient α(ω), refractive index n (ω), extinction coefficient k (ω), optical reflectivity coefficient R (ω), and electron energy-loss spectrum L (ω) are extracted from the ε 1 (ω) and ε 2 (ω) dispersion functions using the equations reported in refs , , and : …”

Section: Methods Of Calculationsmentioning

confidence: 99%

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Lavrentyev

Gabrelian

et al. 2016

Inorg. Chem.

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Density functional theory (DFT) calculations within the concept of the MBJ+U+SO (modified Becke-Johnson potential + U + spin orbit) approach were performed for a TlHgBr single crystal for the first time assuming weak noncentrosymmetry (space group P4nc). Excellent agreement was achieved between the calculated and experimental band-gap-energy magnitudes as well as the density of electronic states measured by the X-ray photoelectron spectroscopy method. It is a very principal result because usually the DFT calculations underestimate the energy-gap values. In the present study, we carry out calculations of the optical properties (absorption coefficient, real and imaginary parts of the dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient, and optical reflectivity dispersions). It has been established that the principal origin of the observed weak acentricity is determined by delocalized band states at the top of the valence band originating from the p states of the Br atoms.

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“…Zintl phase compounds are well recognized for possessing complex crystal structure, and are having inherent property which are helpful for TE applications [19,20]. Significant number of zintl phase compounds fall under narrow band gap semiconductors.…”

Section: Introductionmentioning

confidence: 99%

Quantum fluctuation in thermopower at the topological phase transition in CaSrX (X: Si, Ge, Sn, Pb) studied from first principles theory

Sreeparvathy

Kanchana²

2019

J. Phys.: Condens. Matter

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The present density functional calculations propose the compounds CaSrX (X: Si, Ge, Sn, Pb) as strong topological insulators, with appreciable thermoelectric properties. Emergence of Dirac semi-metallic states has been observed in CaSrX (X: Si, Ge, Sn, Pb), which is induced by uni-axial strain along ‘b’ axis. CaSrSi and CaSrGe evolved as normal semiconductors with uni-axial strain. The trivial and non-trivial topological phases are evaluated by band inversion and Z2 topological invariants. A comprehensive analysis of thermopower, electrical conductivity scaled by relaxation time at these Dirac semi-metallic states exposes the highly oscillating behaviour, which gives insight to quantum oscillations driven by uni-axial strain. Further the thermoelectric properties at strong topological insulating states and normal insulating states have been summarized, which reveals the potential thermoelectric properties of these materials.

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Optoelectronic and transport properties of Zintl phase KBa2Cd2Sb3 compound

Cited by 13 publications

References 48 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Quantum fluctuation in thermopower at the topological phase transition in CaSrX (X: Si, Ge, Sn, Pb) studied from first principles theory

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Optoelectronic and transport properties of Zintl phase KBa2Cd2Sb3 compound

Cited by 13 publications

References 48 publications

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl4HgBr6Single Crystal

Quantum fluctuation in thermopower at the topological phase transition in CaSrX (X: Si, Ge, Sn, Pb) studied from first principles theory

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Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal