Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of K2OsX6 (X = Cl, Br) compounds
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Energy Research"
DOI: 10.1002/er.5613
Abstract: Density‐functional theory based, first‐principles spin‐polarized calculations of the structural, electronic, magnetic, optical, and thermoelectric characteristics of K2OsX6 (X = Cl, Br) are presented. Structural optimization confirms the stability of these compounds in ferromagnetic phase with… read more here.
Keywords: optical thermoelectric; electronic magnetic; k2osx6 compounds; thermoelectric ... See more keywords
Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-018-1177-5
Abstract: We predict the phase dependent electronic properties for elaborating the optical and thermoelectric behaviors of both cubic (Pm-3m) and orthorhombic (Pbnm) Ca3XO (X = Si, Ge) antiperovskites using first-principles density functional theory (DFT) computations. The mBJ functional… read more here.
Keywords: direct band; cubic orthorhombic; band gap; optical thermoelectric ... See more keywords
Modulation of structural, optical and thermoelectric properties of sol-gel grown CZTS thin films by controlling the concentration of zinc
Sign Up to like & getrecommendations! Published in 2019 at "Ceramics International"
DOI: 10.1016/j.ceramint.2019.03.202
Abstract: Abstract In this manuscript, we have demonstrated the effect of Zinc concentration on the structural, optical and thermoelectric properties of CZTS thin films (TFs) grown by sol-gel technique. We have deliberately changed the mole concentration… read more here.
Keywords: thermoelectric properties; spectroscopy; structural optical; zinc ... See more keywords
Optical and thermoelectric properties of graphenylene and octagraphene nanotubes from first-principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109999
Abstract: Abstract Optical and thermoelectric properties of graphenylene and octagraphene nanotubes (GrNTs and OcNTs) are studied by means of first-principles calculations. The absorption coefficient, optical conductivity, and complex refractive index are calculated using the density functional… read more here.
Keywords: thermoelectric properties; properties graphenylene; octagraphene nanotubes; optical thermoelectric ... See more keywords
Investigation of electronic, optical and thermoelectric properties of perovskite BaTMO3 (TM=Zr, Hf): First principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.161361
Abstract: Abstract The structural, electronic, optical, and thermoelectric characteristics of crystalline oxides-perovskites BaTMO3 (TM=Zr or Hf) were investigated using the all-electron full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT).… read more here.
Keywords: properties perovskite; electronic optical; thermoelectric properties; investigation electronic ... See more keywords
Electronic structure and related optical, thermoelectric and dynamical properties of Lilianite-type Pb7Bi4Se13: Ab-initio and Boltzmann transport theory
Sign Up to like & getrecommendations! Published in 2020 at "Materialia"
DOI: 10.1016/j.mtla.2020.100658
Abstract: Abstract The electronic, optical, thermoelectric, and dynamic properties of Pb7Bi4Se13 have been investigated using first principles calculations. The existence of heavy elements, bismuth and lead, has required to consider the spin–orbit coupling as implemented in… read more here.
Keywords: related optical; theory; structure related; electronic structure ... See more keywords
Pressure induced electronic, optical and thermoelectric properties of cubic SrZrO3: DFT investigation
Sign Up to like & getrecommendations! Published in 2021 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2020.412626
Abstract: Abstract Electronic, optical and thermoelectric characteristics of SrZrO3 is done by using FP-LAPW in the frame work of DFT. The band structure plot reveals indirect (Γ-M) energy gap for 0 GPa and 10 GPa. However, at 30 GPa,… read more here.
Keywords: pressure induced; optical thermoelectric; electronic optical; thermoelectric properties ... See more keywords
Electronic, optical and thermoelectric properties of two-dimensional pentagonal SiGeC4 nanosheet for photovoltaic applications: First-principles calculations
Sign Up to like & getrecommendations! Published in 2021 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2021.107024
Abstract: Abstract In this theoretical study, based on the density functional theory, we investigate the electronic, optical and thermoelectric properties of SiGeC4 nanosheet, within the framework of mBJ-GGA approximation (modified Becke–Johnson generalized gradient approximation). The calculated… read more here.
Keywords: sigec4 nanosheet; optical thermoelectric; electronic optical; two dimensional ... See more keywords
Electronic, magnetic, optical and thermoelectric properties of co-doped Sn1−2xMnxAxO2 (A = Mo, Tc): a first principles insight
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DOI: 10.1039/d2ra04499d
Abstract: The electronic, magnetic, optical and thermoelectric (TE) properties of Sn1−2xMnxAxO2 (A = Mo/Tc) have been examined using density functional theory (DFT) based on the FP-LAPW approach. The results suggested that all the doped compounds show… read more here.
Keywords: sn1 2xmnxaxo2; magnetic optical; optical thermoelectric; thermoelectric properties ... See more keywords
Mechanical and dynamic stability of ZnX chalcogenide (X=O, S, Se, Te) monolayers and their electronic, optical, and thermoelectric properties
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Applied Physics"
DOI: 10.1063/5.0053738
Abstract: Graphene-like ZnX (X=O, S, Se, Te) structures are studied using the DFT+U method to address in detail the questions regarding the dynamical stability and also their utility in optoelectronic devices. The layer modulus, the Young's… read more here.
Keywords: thermoelectric properties; znx; electronic optical; optical thermoelectric ... See more keywords
The mechanical, optical and thermoelectric properties of MCoF3 (M = K and Rb) compounds
Sign Up to like & getrecommendations! Published in 2017 at "Modern Physics Letters B"
DOI: 10.1142/s0217984917500336
Abstract: This is an ab initio study instituted on the density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) calculations that are performed to analyze the mechanical, electronic, optical and thermoelectric properties of… read more here.
Keywords: thermoelectric properties; compounds found; optical thermoelectric; mechanical optical ... See more keywords