First-Principles Study of the Electronic Structure and Thermoelectric Properties of Al-Doped ZnO. Jantrasee, S., Pinitsoontorn, S., & Moontragoon, P. JOURNAL OF ELECTRONIC MATERIALS, 43(6):1689-1696, JUN, 2014.
doi  abstract   bibtex   
ZnO materials doped with elements such as Al, Ga, etc. are of great interest for high-temperature thermoelectric applications. In this work, the effects of Al doping on the electronic structure and thermoelectric properties of the ZnO system are presented. The energy band structure and density of states of Al-doped ZnO were investigated using the projector-augmented plane wave pseudopotential method within the local density approximation. The calculated energy band structure was then used in combination with the Boltzmann transport equation to calculate the thermoelectric parameters of Al-doped ZnO. The electronic structure calculation showed that the position of the Fermi level of the doped sample was shifted to a higher energy level compared with the undoped material. The conduction band near the Fermi energy was a combination of hybridized Zn sp-orbitals and Al s-orbital. The calculated thermoelectric properties were compared with the experimental results, showing some agreement. For the Al-doped ZnO system, the Seebeck coefficient was shown to be negative and its absolute value increased with temperature. The electrical conductivity and electronic thermal conductivity followed the trend of the experimental results.
@article{ ISI:000336372400034,
Author = {Jantrasee, Sakwiboon and Pinitsoontorn, Supree and Moontragoon, Pairot},
Title = {{First-Principles Study of the Electronic Structure and Thermoelectric
   Properties of Al-Doped ZnO}},
Journal = {{JOURNAL OF ELECTRONIC MATERIALS}},
Year = {{2014}},
Volume = {{43}},
Number = {{6}},
Pages = {{1689-1696}},
Month = {{JUN}},
Abstract = {{ZnO materials doped with elements such as Al, Ga, etc. are of great
   interest for high-temperature thermoelectric applications. In this work,
   the effects of Al doping on the electronic structure and thermoelectric
   properties of the ZnO system are presented. The energy band structure
   and density of states of Al-doped ZnO were investigated using the
   projector-augmented plane wave pseudopotential method within the local
   density approximation. The calculated energy band structure was then
   used in combination with the Boltzmann transport equation to calculate
   the thermoelectric parameters of Al-doped ZnO. The electronic structure
   calculation showed that the position of the Fermi level of the doped
   sample was shifted to a higher energy level compared with the undoped
   material. The conduction band near the Fermi energy was a combination of
   hybridized Zn sp-orbitals and Al s-orbital. The calculated
   thermoelectric properties were compared with the experimental results,
   showing some agreement. For the Al-doped ZnO system, the Seebeck
   coefficient was shown to be negative and its absolute value increased
   with temperature. The electrical conductivity and electronic thermal
   conductivity followed the trend of the experimental results.}},
DOI = {{10.1007/s11664-013-2834-2}},
ISSN = {{0361-5235}},
EISSN = {{1543-186X}},
Unique-ID = {{ISI:000336372400034}},
}

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