First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen-substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb3 to identify the effects of substitutions on the Sb site, and evaluate the potential of ternary skutterudites for thermoelectric applications. Electronic transport coefficients are computed within the Boltzmann transport formalism assuming a constant relaxation time, using a methodology based on maximally localized Wannier function interpolation. Our results point to a large sensitivity of the electronic transport coefficients to carrier concentration and to scattering mechanisms associated with the enhanced polarity. The i...
For the past decade interest in skutterudites has been significant as a potentially viable material ...
BALLIKAYA, Sedat/0000-0002-0588-2212WOS: 000516130200019Skutterudite compounds are one of the most p...
The electronic band structure and transport properties of SrAgFCh (Ch = S, Se, Te) are studiedusing ...
Electronic properties of ternary skutterudites AX(3/2)Y(3/2) (A=Co, X=Ge, Sn and Y=S, Te) are invest...
The present work was set to study materials, and in particular thermoelectric materials based on fir...
Simultaneously optimizing electrical and thermal transport properties of bulk thermoelectric materia...
The phonon conductivities of CoSb 3 and its Ba-filled structure Ba x(CoSb 3) 4 are investigated usin...
The present work is a study of the electronic structure and bonding of the class of materials often ...
The properties of Te-doped Co(Sb1−yTey)3 and Te-Ni double-doped Co1−xNix(Sb1−yTey)3 nanostructured s...
The effects of topological states on the thermoelectric performance of a highly efficient thermoelec...
International audienceBy combining density functional theory, quantum theory of atoms in molecules a...
Abstract The binary skutterudite CoSb3 is a narrow bandgap semiconductor thermoelectric (TE) materia...
Understanding and manipulation of the band structure are important in designing high-performance the...
This thesis describes a concerted effort to study the transport properties of a family of novel ther...
The properties of Te-doped Co(Sb1-yTey)3 and Te-Ni double-doped Co1-xNix(Sb1-yTey)3 nanostructured s...
For the past decade interest in skutterudites has been significant as a potentially viable material ...
BALLIKAYA, Sedat/0000-0002-0588-2212WOS: 000516130200019Skutterudite compounds are one of the most p...
The electronic band structure and transport properties of SrAgFCh (Ch = S, Se, Te) are studiedusing ...
Electronic properties of ternary skutterudites AX(3/2)Y(3/2) (A=Co, X=Ge, Sn and Y=S, Te) are invest...
The present work was set to study materials, and in particular thermoelectric materials based on fir...
Simultaneously optimizing electrical and thermal transport properties of bulk thermoelectric materia...
The phonon conductivities of CoSb 3 and its Ba-filled structure Ba x(CoSb 3) 4 are investigated usin...
The present work is a study of the electronic structure and bonding of the class of materials often ...
The properties of Te-doped Co(Sb1−yTey)3 and Te-Ni double-doped Co1−xNix(Sb1−yTey)3 nanostructured s...
The effects of topological states on the thermoelectric performance of a highly efficient thermoelec...
International audienceBy combining density functional theory, quantum theory of atoms in molecules a...
Abstract The binary skutterudite CoSb3 is a narrow bandgap semiconductor thermoelectric (TE) materia...
Understanding and manipulation of the band structure are important in designing high-performance the...
This thesis describes a concerted effort to study the transport properties of a family of novel ther...
The properties of Te-doped Co(Sb1-yTey)3 and Te-Ni double-doped Co1-xNix(Sb1-yTey)3 nanostructured s...
For the past decade interest in skutterudites has been significant as a potentially viable material ...
BALLIKAYA, Sedat/0000-0002-0588-2212WOS: 000516130200019Skutterudite compounds are one of the most p...
The electronic band structure and transport properties of SrAgFCh (Ch = S, Se, Te) are studiedusing ...